(1S,3R)-3-amino-N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)cyclopentane-1-carboxamide

• ChemBase编号: 492524
• 分子式: C15H21ClN2OS
• 平均质量: 312.85804
• 单一同位素质量: 312.10631198
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCCSCc1cc(Cl)ccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C15H21ClN2OS/c16-13-3-1-2-11(8-13)10-20-7-6-18-15(19)12-4-5-14(17)9-12/h1-3,8,12,14H,4-7,9-10,17H2,(H,18,19)/t12-,14+/m0/s1
• InChIKey: BGAGFYOAHHWDBZ-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.099898
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.63868093
• LogD (pH = 7.4): -0.23440534
• Log P: 2.38583
• 摩尔折射率: 85.8833 cm^3
• 极化性: 33.830746 Å^3
• 极化表面积: 55.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.77
• 极化表面积: 55.12 Å^2