(2S,4S)-4-[3-chloro-4-(pyrrolidin-1-yl)benzamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 728556
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(c(N3CCCC3)cc2)Cl)C1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C19H27ClN4O2/c1-3-21-19(26)17-11-14(12-23(17)2)22-18(25)13-6-7-16(15(20)10-13)24-8-4-5-9-24/h6-7,10,14,17H,3-5,8-9,11-12H2,1-2H3,(H,21,26)(H,22,25)/t14-,17-/m0/s1
• InChIKey: XCPMTOADHWFJED-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[3-chloro-4-(pyrrolidin-1-yl)benzamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[3-chloro-4-(pyrrolidin-1-yl)benzamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-N-ethyl-1-methyl-L-prolinamide

理论计算性质

Provided by Chembridge

• Log P: 1.67
• LOG S: -3.39
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 104.6906 cm^3
• 极化性: 39.57167 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.492213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36119667
• LogD (pH = 7.4): 1.5149688
• Log P: 1.5957756