(3S,4R)-N-[(4-chlorophenyl)methyl]-3-[(dimethylcarbamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 360650
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: N1(C(=O)NCc2ccc(Cl)cc2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H27ClN4O2/c1-12(2)15-10-23(11-16(15)21-18(25)22(3)4)17(24)20-9-13-5-7-14(19)8-6-13/h5-8,12,15-16H,9-11H2,1-4H3,(H,20,24)(H,21,25)/t15-,16+/m0/s1
• InChIKey: XCHWZEDTBVQGEI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-[(4-chlorophenyl)methyl]-3-[(dimethylcarbamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-[(4-chlorophenyl)methyl]-3-[(dimethylcarbamoyl)amino]-4-isopropylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-N-(4-chlorobenzyl)-3-{[(dimethylamino)carbonyl]amino}-4-isopropyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.9304945
• LogD (pH = 7.4): 1.9304947
• Log P: 1.9304947
• 摩尔折射率: 99.2464 cm^3
• 极化性: 38.275105 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.500396
• 质子受体: 2

Provided by Chembridge

• 质子供体: 2
• Log P: 2.9
• LOG S: -4.35
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2