(1S,3R)-3-amino-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)cyclopentane-1-carboxamide

• ChemBase编号: 457558
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: C(=O)(N(Cc1ccc(Cl)cc1)CCCO)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: OCCCN(C(=O)[C@H]1CC[C@H](C1)N)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H23ClN2O2/c17-14-5-2-12(3-6-14)11-19(8-1-9-20)16(21)13-4-7-15(18)10-13/h2-3,5-6,13,15,20H,1,4,7-11,18H2/t13-,15+/m0/s1
• InChIKey: OQZBGJWIYQILGC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(4-chlorobenzyl)-N-(3-hydroxypropyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.932506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7337387
• LogD (pH = 7.4): -1.329461
• Log P: 1.2907726
• 摩尔折射率: 84.7626 cm^3
• 极化性: 33.23412 Å^3
• 极化表面积: 66.56 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: 1.02
• LOG S: -2.34
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 6