N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 433732
• 分子式: C31H35N3O5
• 平均质量: 529.6267
• 单一同位素质量: 529.25767124
• SMILES: c1(c(CN(C(=O)C2OCCC2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)C1CCCO1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H35N3O5/c35-25-8-10-33(11-9-25)30-24(15-23-14-21-3-1-4-22(21)16-26(23)32-30)18-34(31(36)28-5-2-12-37-28)17-20-6-7-27-29(13-20)39-19-38-27/h6-7,13-16,25,28,35H,1-5,8-12,17-19H2
• InChIKey: FAFCLBFAIOLPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.177707
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5674026
• LogD (pH = 7.4): 4.1044917
• Log P: 4.118777
• 摩尔折射率: 148.26 cm^3
• 极化性: 57.923515 Å^3
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.61
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 6