N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide

• ChemBase编号: 452489
• 分子式: C29H38N4O4
• 平均质量: 506.63642
• 单一同位素质量: 506.28930572
• SMILES: c1(c(CN(C(=O)C2OCCC2)CCCN2C(=O)CCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CCCN1CCCC1=O)C1CCCO1
• InChI: InChI=1S/C29H38N4O4/c34-27-8-2-9-31(27)10-4-11-33(29(35)26-7-3-14-37-26)20-24-18-23-17-21-5-1-6-22(21)19-25(23)30-28(24)32-12-15-36-16-13-32/h17-19,26H,1-16,20H2
• InChIKey: IRGIWCMKQWJTGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• 别名: N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.907658
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.245751
• LogD (pH = 7.4): 2.7540827
• Log P: 2.767012
• 摩尔折射率: 143.2817 cm^3
• 极化性: 55.63076 Å^3
• 极化表面积: 75.21 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: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.44
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8