methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-[(cyclopropylmethyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate

• ChemBase编号: 585664
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCC1CC1)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccc(cc1)Cl)C(=O)NCC1CC1
• InChI: InChI=1S/C19H25ClN2O3/c1-19(18(24)25-3)10-15(17(23)21-11-12-4-5-12)16(22(19)2)13-6-8-14(20)9-7-13/h6-9,12,15-16H,4-5,10-11H2,1-3H3,(H,21,23)/t15-,16-,19-/m0/s1
• InChIKey: VKGLHWGMHLPDNP-BXWFABGCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-[(cyclopropylmethyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclopropylmethylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-{[(cyclopropylmethyl)amino]carbonyl}-1,2-dimethyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.990064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8137333
• LogD (pH = 7.4): 2.7803352
• Log P: 2.828814
• 摩尔折射率: 96.6758 cm^3
• 极化性: 38.190258 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.44
• LOG S: -3.76
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5