(1S,3R)-3-amino-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 824411
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1c(csc1CCNC(=O)[C@@H]1C[C@H](N)CC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c18-14-7-6-13(10-14)17(21)19-9-8-16-20-15(11-22-16)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10,18H2,(H,19,21)/t13-,14+/m0/s1
• InChIKey: SOLVBKRBTVAZGA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.65655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9293053
• LogD (pH = 7.4): -0.5249946
• Log P: 2.0952418
• 摩尔折射率: 87.9024 cm^3
• 极化性: 35.793365 Å^3
• 极化表面积: 68.01 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: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.95
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5