1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 835073
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)[C@H]1NC(=O)CC1)C2)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C27H28N4O3/c1-16-5-8-20-19(3-2-4-22(20)28-16)21-13-18-15-30(27(34)23-9-10-25(32)29-23)12-11-24(18)31(26(21)33)14-17-6-7-17/h2-5,8,13,17,23H,6-7,9-12,14-15H2,1H3,(H,29,32)/t23-/m0/s1
• InChIKey: LTYCAAPXOXZLSO-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-(2-methylquinolin-5-yl)-6-[(2S)-5-oxopyrrolidine-2-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(2-methyl-5-quinolinyl)-6-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.313941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92120403
• LogD (pH = 7.4): 0.9434949
• Log P: 0.9438344
• 摩尔折射率: 129.3146 cm^3
• 极化性: 50.305996 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.97
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4