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

• ChemBase编号: 743369
• 分子式: C32H33N3O4S
• 平均质量: 555.68712
• 单一同位素质量: 555.21917755
• SMILES: c1(c(CN(C(=O)Cc2cscc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3CCCc3cc2cc1CN(C(=O)Cc1cscc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H33N3O4S/c36-27-6-9-34(10-7-27)32-26(15-25-14-23-2-1-3-24(23)16-28(25)33-32)18-35(31(37)13-22-8-11-40-19-22)17-21-4-5-29-30(12-21)39-20-38-29/h4-5,8,11-12,14-16,19,27,36H,1-3,6-7,9-10,13,17-18,20H2
• InChIKey: GFSAWVSFLDGXOG-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-(thiophen-3-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-(thiophen-3-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-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.738546
• LogD (pH = 7.4): 5.275641
• Log P: 5.2899265
• 摩尔折射率: 156.348 cm^3
• 极化性: 60.67588 Å^3
• 极化表面积: 75.13 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: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7