(3S,4R)-1-{[cyclohexyl(methyl)carbamoyl]methyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 540605
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N(C1CCCCC1)C)c1cnccc1)C(=O)O
• Canonical SMILES: CN(C(=O)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)C1CCCCC1
• InChI: InChI=1S/C19H27N3O3/c1-21(15-7-3-2-4-8-15)18(23)13-22-11-16(17(12-22)19(24)25)14-6-5-9-20-10-14/h5-6,9-10,15-17H,2-4,7-8,11-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: YWVZLZBJHUJRBV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[cyclohexyl(methyl)carbamoyl]methyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[cyclohexyl(methyl)carbamoyl]methyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{2-[cyclohexyl(methyl)amino]-2-oxoethyl}-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.030039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5478723
• LogD (pH = 7.4): -1.6292129
• Log P: -1.5461687
• 摩尔折射率: 94.7391 cm^3
• 极化性: 37.009724 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.73
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5