(1S,3R)-3-amino-N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 661134
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: N(C(=O)[C@@H]1C[C@H](N)CC1)(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-13-17(23-12-20-13)11-21(10-14-5-3-2-4-6-14)18(22)15-7-8-16(19)9-15/h2-6,12,15-16H,7-11,19H2,1H3/t15-,16+/m0/s1
• InChIKey: NHVWISKPCCLQGD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0608029
• LogD (pH = 7.4): -0.6562909
• Log P: 1.9639456
• 摩尔折射率: 92.9967 cm^3
• 极化性: 36.187443 Å^3
• 极化表面积: 59.22 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: 1
• Log P: 1.24
• LOG S: -2.66
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5