(1S,3R)-3-amino-N-[(5-chloro-1-benzothiophen-3-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 361414
• 分子式: C15H17ClN2OS
• 平均质量: 308.82628
• 单一同位素质量: 308.07501185
• SMILES: c1(c2c(sc1)ccc(c2)Cl)CNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C15H17ClN2OS/c16-11-2-4-14-13(6-11)10(8-20-14)7-18-15(19)9-1-3-12(17)5-9/h2,4,6,8-9,12H,1,3,5,7,17H2,(H,18,19)/t9-,12+/m0/s1
• InChIKey: MVGRGDSANOQYOU-JOYOIKCWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(5-chloro-1-benzothiophen-3-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(5-chloro-1-benzothiophen-3-yl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[(5-chloro-1-benzothien-3-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.878196
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.45124727
• LogD (pH = 7.4): -0.046971094
• Log P: 2.5732636
• 摩尔折射率: 82.0483 cm^3
• 极化性: 33.24677 Å^3
• 极化表面积: 55.12 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: 2
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.27
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3