5-[(1S,3R)-3-aminocyclopentaneamido]-N,N-dimethyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 374446
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(sc2c(c1)cc(NC(=O)[C@@H]1C[C@H](N)CC1)cc2)C(=O)N(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc2c(c1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C17H21N3O2S/c1-20(2)17(22)15-9-11-8-13(5-6-14(11)23-15)19-16(21)10-3-4-12(18)7-10/h5-6,8-10,12H,3-4,7,18H2,1-2H3,(H,19,21)/t10-,12+/m0/s1
• InChIKey: YCEJIKWOXLVISV-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,3R)-3-aminocyclopentaneamido]-N,N-dimethyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: 5-[(1S,3R)-3-aminocyclopentaneamido]-N,N-dimethyl-1-benzothiophene-2-carboxamide
• 别名: 5-({[(1S*,3R*)-3-aminocyclopentyl]carbonyl}amino)-N,N-dimethyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.815317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3317645
• LogD (pH = 7.4): -0.92748225
• Log P: 1.692746
• 摩尔折射率: 92.8452 cm^3
• 极化性: 36.068203 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.19
• LOG S: -2.63
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3