(1S,3R)-3-amino-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 477769
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(ncc(s1)CNC(=O)[C@@H]1C[C@H](N)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C17H21N3O2S/c1-22-14-4-2-3-12(8-14)17-20-10-15(23-17)9-19-16(21)11-5-6-13(18)7-11/h2-4,8,10-11,13H,5-7,9,18H2,1H3,(H,19,21)/t11-,13+/m0/s1
• InChIKey: QHUATTALSGCRLT-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2731915
• LogD (pH = 7.4): -0.8687128
• Log P: 1.7515253
• 摩尔折射率: 100.4607 cm^3
• 极化性: 35.793674 Å^3
• 极化表面积: 77.24 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: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.09
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5