3-methyl-8-[(1E)-{[3-(morpholin-4-yl)propyl]imino}methyl]-5-(propan-2-yl)-2-{1,6,7-trihydroxy-3-methyl-8-[(1E)-{[3-(morpholin-4-yl)propyl]imino}methyl]-5-(propan-2-yl)naphthalen-2-yl}naphthalene-1,6,7-triol

• ChemBase编号: 186137
• 分子式: C44H58N4O8
• 平均质量: 770.95332
• 单一同位素质量: 770.42546484
• SMILES: c1(c2c(c3c(c(c(c(c3cc2C)C(C)C)O)O)/C=N/CCCN2CCOCC2)O)c(c2c(c(c(c(c2cc1C)C(C)C)O)O)/C=N/CCCN1CCOCC1)O
• Canonical SMILES: Cc1cc2c(C(C)C)c(O)c(c(c2c(c1c1c(C)cc2c(c1O)c(/C=N/CCCN1CCOCC1)c(c(c2C(C)C)O)O)O)/C=N/CCCN1CCOCC1)O
• InChI: InChI=1S/C44H58N4O8/c1-25(2)33-29-21-27(5)35(41(51)37(29)31(39(49)43(33)53)23-45-9-7-11-47-13-17-55-18-14-47)36-28(6)22-30-34(26(3)4)44(54)40(50)32(38(30)42(36)52)24-46-10-8-12-48-15-19-56-20-16-48/h21-26,49-54H,7-20H2,1-6H3/b45-23+,46-24+
• InChIKey: SCUGWLJEBHKBEK-ZXHWGKOWSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[(1E)-{[3-(morpholin-4-yl)propyl]imino}methyl]-5-(propan-2-yl)-2-{1,6,7-trihydroxy-3-methyl-8-[(1E)-{[3-(morpholin-4-yl)propyl]imino}methyl]-5-(propan-2-yl)naphthalen-2-yl}naphthalene-1,6,7-triol
• IUPAC传统名: 5-isopropyl-3-methyl-8-[(1E)-{[3-(morpholin-4-yl)propyl]imino}methyl]-2-{1,6,7-trihydroxy-5-isopropyl-3-methyl-8-[(1E)-{[3-(morpholin-4-yl)propyl]imino}methyl]naphthalen-2-yl}naphthalene-1,6,7-triol

登记号

• PubChem SID: 164242047
• PubChem CID: 16396487

理论计算性质

• Acid pKa: 8.442251
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): 2.4842856
• LogD (pH = 7.4): 6.093128
• Log P: 6.4730444
• 摩尔折射率: 225.4376 cm^3
• 极化性: 88.23329 Å^3
• 极化表面积: 171.04 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds