(1S,3R)-3-amino-N-(1-benzothiophen-5-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 323739
• 分子式: C15H18N2OS
• 平均质量: 274.38122
• 单一同位素质量: 274.11398421
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCc1cc2c(scc2)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C15H18N2OS/c16-13-3-2-12(8-13)15(18)17-9-10-1-4-14-11(7-10)5-6-19-14/h1,4-7,12-13H,2-3,8-9,16H2,(H,17,18)/t12-,13+/m0/s1
• InChIKey: SEVXZDKLABHJFK-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.767434
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.055292
• LogD (pH = 7.4): -0.651017
• Log P: 1.9692189
• 摩尔折射率: 77.2435 cm^3
• 极化性: 31.392448 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: 2.71
• LOG S: -3.52
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3