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

• ChemBase编号: 492190
• 分子式: C16H23ClN2OS
• 平均质量: 326.88462
• 单一同位素质量: 326.12196205
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCCCSCc1c(Cl)cccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCCSCc1ccccc1Cl
• InChI: InChI=1S/C16H23ClN2OS/c17-15-5-2-1-4-13(15)11-21-9-3-8-19-16(20)12-6-7-14(18)10-12/h1-2,4-5,12,14H,3,6-11,18H2,(H,19,20)/t12-,14+/m0/s1
• InChIKey: HNOYRNXRVBLAHZ-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.19411
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.4228138
• LogD (pH = 7.4): -0.018538322
• Log P: 2.6016972
• 摩尔折射率: 90.5947 cm^3
• 极化性: 35.674423 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.26
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 7