(2S,4S)-4-amino-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,1-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 653848
• 分子式: C16H20ClN3OS
• 平均质量: 337.8675
• 单一同位素质量: 337.10156096
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(C(=O)[C@H]1N(C[C@H](C1)N)C)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N(Cc1sc2c(c1Cl)cccc2)C)C
• InChI: InChI=1S/C16H20ClN3OS/c1-19-8-10(18)7-12(19)16(21)20(2)9-14-15(17)11-5-3-4-6-13(11)22-14/h3-6,10,12H,7-9,18H2,1-2H3/t10-,12-/m0/s1
• InChIKey: DUCMAFKRNRPUAE-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,1-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,1-dimethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-[(3-chloro-1-benzothien-2-yl)methyl]-N,1-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0586684
• LogD (pH = 7.4): 0.06817016
• Log P: 2.0087187
• 摩尔折射率: 90.4916 cm^3
• 极化性: 36.64558 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.25
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3