N-{[6-(4-hydroxypiperidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide

• ChemBase编号: 823379
• 分子式: C29H34N4O5S
• 平均质量: 550.66906
• 单一同位素质量: 550.22499121
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)CCCN2C(=O)CCC2)cc2c(n1)cc1c(c2)OCO1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc3OCOc3cc2cc1CN(C(=O)c1sccc1C)CCCN1CCCC1=O
• InChI: InChI=1S/C29H34N4O5S/c1-19-7-13-39-27(19)29(36)33(10-3-9-31-8-2-4-26(31)35)17-21-14-20-15-24-25(38-18-37-24)16-23(20)30-28(21)32-11-5-22(34)6-12-32/h7,13-16,22,34H,2-6,8-12,17-18H2,1H3
• InChIKey: UMOIKFAIBGXDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(4-hydroxypiperidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• IUPAC传统名: N-{[6-(4-hydroxypiperidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• 别名: N-{[6-(4-hydroxy-1-piperidinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thiophenecarboxamide

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): 2.239318
• LogD (pH = 7.4): 2.7432346
• Log P: 2.7559648
• 摩尔折射率: 149.6791 cm^3
• 极化性: 57.722412 Å^3
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.96
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 8