N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 621153
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C17H25N3O3/c1-19-9-12(8-13(19)10-21)18-16(22)14-7-11-5-3-4-6-15(11)20(2)17(14)23/h7,12-13,21H,3-6,8-10H2,1-2H3,(H,18,22)/t12-,13+/m1/s1
• InChIKey: XEVPDTUMMWELOR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.87106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9750733
• LogD (pH = 7.4): -1.2070462
• Log P: -0.4701749
• 摩尔折射率: 89.7073 cm^3
• 极化性: 33.951805 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.98
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3