(1S,3R)-3-amino-N-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)cyclopentane-1-carboxamide

• ChemBase编号: 840350
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: C(=O)(Nc1c(SCc2ccc(cc2)C)cccc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccccc1SCc1ccc(cc1)C
• InChI: InChI=1S/C20H24N2OS/c1-14-6-8-15(9-7-14)13-24-19-5-3-2-4-18(19)22-20(23)16-10-11-17(21)12-16/h2-9,16-17H,10-13,21H2,1H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: YZPAPBPXLANLDS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{2-[(4-methylbenzyl)thio]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.996825
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1241133
• LogD (pH = 7.4): 1.5284169
• Log P: 4.148623
• 摩尔折射率: 103.3111 cm^3
• 极化性: 39.642986 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.14
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5