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

• ChemBase编号: 565410
• 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)NCC1CCCCC1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)NCC1CCCCC1
• InChI: InChI=1S/C19H27N3O3/c23-18(21-10-14-4-2-1-3-5-14)13-22-11-16(17(12-22)19(24)25)15-6-8-20-9-7-15/h6-9,14,16-17H,1-5,10-13H2,(H,21,23)(H,24,25)/t16-,17+/m0/s1
• InChIKey: VHRAIJWYSMBQFO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0159185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4563035
• LogD (pH = 7.4): -1.5648881
• Log P: -1.4367085
• 摩尔折射率: 94.5732 cm^3
• 极化性: 37.00954 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.35
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6