methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 783743
• 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(=O)N2CCCC2)[C@@H]1c1ccc(cc1)Cl)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccc(cc1)Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C19H25ClN2O3/c1-19(18(24)25-3)12-15(17(23)22-10-4-5-11-22)16(21(19)2)13-6-8-14(20)9-7-13/h6-9,15-16H,4-5,10-12H2,1-3H3/t15-,16-,19-/m0/s1
• InChIKey: VEWDISWEKHPXGM-BXWFABGCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-(1-pyrrolidinylcarbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6429893
• LogD (pH = 7.4): 2.6268816
• Log P: 2.6777103
• 摩尔折射率: 97.1715 cm^3
• 极化性: 38.190258 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.68
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3