3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-(naphthalen-1-ylmethoxy)-2H-chromen-2-one

• ChemBase编号: 202363
• 分子式: C33H35NO5
• 平均质量: 525.6347
• 单一同位素质量: 525.25152323
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1)cccc2)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc2c1cccc2
• InChI: InChI=1S/C33H35NO5/c1-22-27-13-12-26(38-21-24-9-6-8-23-7-2-3-11-29(23)24)19-30(27)39-32(36)28(22)14-15-31(35)34-18-17-33(37)16-5-4-10-25(33)20-34/h2-3,6-9,11-13,19,25,37H,4-5,10,14-18,20-21H2,1H3/t25-,33-/m0/s1
• InChIKey: KVBMXTWEUIPLGF-JQJBXXCASA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-(naphthalen-1-ylmethoxy)-2H-chromen-2-one
• IUPAC传统名: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-(naphthalen-1-ylmethoxy)chromen-2-one

登记号

• PubChem SID: 164258273
• PubChem CID: 16400116

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.825209
• LogD (pH = 7.4): 4.8252134
• Log P: 4.8252134
• 摩尔折射率: 150.2984 cm^3
• 极化性: 59.627525 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 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