(2S,4S)-N-ethyl-1-methyl-4-[4-(piperidin-1-ylmethyl)benzamido]pyrrolidine-2-carboxamide

• ChemBase编号: 499706
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(CN3CCCCC3)cc2)C1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H32N4O2/c1-3-22-21(27)19-13-18(15-24(19)2)23-20(26)17-9-7-16(8-10-17)14-25-11-5-4-6-12-25/h7-10,18-19H,3-6,11-15H2,1-2H3,(H,22,27)(H,23,26)/t18-,19-/m0/s1
• InChIKey: LLESXKPRVFHEAE-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-methyl-4-[4-(piperidin-1-ylmethyl)benzamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-methyl-4-[4-(piperidin-1-ylmethyl)benzamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-methyl-4-{[4-(piperidin-1-ylmethyl)benzoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.836086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1349611
• LogD (pH = 7.4): -0.3676002
• Log P: 1.2696525
• 摩尔折射率: 108.6009 cm^3
• 极化性: 41.740788 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.34
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6