N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 592118
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cc3c(nc2)CCCC3)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cnc2c(c1)CCCC2)CC
• InChI: InChI=1S/C20H30N4O2/c1-4-24(5-2)20(26)18-11-16(13-23(18)3)22-19(25)15-10-14-8-6-7-9-17(14)21-12-15/h10,12,16,18H,4-9,11,13H2,1-3H3,(H,22,25)/t16-,18+/m1/s1
• InChIKey: PQZCQKYLNOSRHD-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-5,6,7,8-tetrahydroquinoline-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.266394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25608134
• LogD (pH = 7.4): 1.0517118
• Log P: 1.1668713
• 摩尔折射率: 102.463 cm^3
• 极化性: 39.172337 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5