(3S,4R)-1-{[cyclohexyl(methyl)carbamoyl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 360233
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)CC(=O)N(C1CCCCC1)C)C(=O)O
• Canonical SMILES: CN(C(=O)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C1CCCCC1
• InChI: InChI=1S/C21H30N2O3/c1-15-8-6-7-11-17(15)18-12-23(13-19(18)21(25)26)14-20(24)22(2)16-9-4-3-5-10-16/h6-8,11,16,18-19H,3-5,9-10,12-14H2,1-2H3,(H,25,26)/t18-,19+/m0/s1
• InChIKey: YXVHUTSKHUYTLZ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.549753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18112545
• LogD (pH = 7.4): 0.1545398
• Log P: 0.18299845
• 摩尔折射率: 101.9372 cm^3
• 极化性: 39.661343 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 3.48
• LOG S: -4.79
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5