(1R,3S)-3-{[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 483495
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(N(Cc1nc(cc(c1)C)C)C)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)C
• InChI: InChI=1S/C16H22N2O3/c1-10-6-11(2)17-14(7-10)9-18(3)15(19)12-4-5-13(8-12)16(20)21/h6-7,12-13H,4-5,8-9H2,1-3H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: BJZXWAYRBTWEGC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.025513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18734673
• LogD (pH = 7.4): -1.53775
• Log P: -0.05582092
• 摩尔折射率: 78.6666 cm^3
• 极化性: 30.540274 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -0.56
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4