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

• ChemBase编号: 729983
• 分子式: C32H34N4O4S
• 平均质量: 570.70176
• 单一同位素质量: 570.23007659
• SMILES: c1(c(CN(C(=O)Cc2nc(sc2)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)Cc1csc(n1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H34N4O4S/c1-20-33-26(18-41-20)15-31(38)36(16-21-5-6-29-30(11-21)40-19-39-29)17-25-13-24-12-22-3-2-4-23(22)14-28(24)34-32(25)35-9-7-27(37)8-10-35/h5-6,11-14,18,27,37H,2-4,7-10,15-17,19H2,1H3
• InChIKey: TXNIHOCPRKKYOB-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}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 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}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.1244545
• LogD (pH = 7.4): 4.6628895
• Log P: 4.677192
• 摩尔折射率: 158.5193 cm^3
• 极化性: 61.563213 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.63
• LOG S: -6.58
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 7