2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-[3-(morpholin-4-yl)propyl]benzamide

• ChemBase编号: 202916
• 分子式: C29H33N5O5
• 平均质量: 531.60282
• 单一同位素质量: 531.24816918
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCCN2CCOCC2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C29H33N5O5/c1-29-25-20(22-18-19(38-2)8-9-23(22)31-25)10-13-33(29)28(37)34(27(29)36)24-7-4-3-6-21(24)26(35)30-11-5-12-32-14-16-39-17-15-32/h3-4,6-9,18,31H,5,10-17H2,1-2H3,(H,30,35)/t29-/m0/s1
• InChIKey: MLCAJDVOKBRZID-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-[3-(morpholin-4-yl)propyl]benzamide
• IUPAC传统名: 2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-[3-(morpholin-4-yl)propyl]benzamide

登记号

• PubChem SID: 164258826
• PubChem CID: 6570832

理论计算性质

• Acid pKa: 14.087548
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.40300357
• LogD (pH = 7.4): 1.7291135
• Log P: 1.8596859
• 摩尔折射率: 146.3592 cm^3
• 极化性: 56.84665 Å^3
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds