(1S,3R)-3-amino-N-[(5-chloro-2-propoxyphenyl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 817963
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: C(=O)(NCc1c(ccc(c1)Cl)OCCC)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)[C@H]1CC[C@H](C1)N)Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-2-7-21-15-6-4-13(17)8-12(15)10-19-16(20)11-3-5-14(18)9-11/h4,6,8,11,14H,2-3,5,7,9-10,18H2,1H3,(H,19,20)/t11-,14+/m0/s1
• InChIKey: ZYQRGDSMGLSFDT-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(5-chloro-2-propoxyphenyl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(5-chloro-2-propoxyphenyl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(5-chloro-2-propoxybenzyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8012705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.605613
• LogD (pH = 7.4): -0.20133658
• Log P: 2.4188979
• 摩尔折射率: 84.444 cm^3
• 极化性: 33.284798 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.35
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 6