(1R,3S)-3-{[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 523546
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: n1c(csc1CNC(=O)[C@@H]1C[C@H](C(=O)O)CC1)c1ccccc1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N2O3S/c20-16(12-6-7-13(8-12)17(21)22)18-9-15-19-14(10-23-15)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,18,20)(H,21,22)/t12-,13+/m0/s1
• InChIKey: WJODRMJMKNKLIS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-({[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}carbonyl)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3819633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4256746
• LogD (pH = 7.4): -0.32776543
• Log P: 2.5745738
• 摩尔折射率: 86.1159 cm^3
• 极化性: 34.77899 Å^3
• 极化表面积: 79.29 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: 1.91
• LOG S: -3.24
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5