(1S,3R)-3-amino-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)cyclopentane-1-carboxamide

• ChemBase编号: 864093
• 分子式: C13H21N3OS2
• 平均质量: 299.45534
• 单一同位素质量: 299.11260431
• SMILES: n1c(scc1CCNC(=O)[C@@H]1C[C@H](N)CC1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C13H21N3OS2/c1-18-8-12-16-11(7-19-12)4-5-15-13(17)9-2-3-10(14)6-9/h7,9-10H,2-6,8,14H2,1H3,(H,15,17)/t9-,10+/m0/s1
• InChIKey: HLFLEMVBGSXRTG-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.313365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2174995
• LogD (pH = 7.4): -1.813126
• Log P: 0.80711085
• 摩尔折射率: 80.2099 cm^3
• 极化性: 31.599623 Å^3
• 极化表面积: 68.01 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: 0.45
• LOG S: -1.77
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6