(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 651481
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)C1CCCCC1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C19H29N3O2/c1-13(2)16-11-22(12-17(16)19(23)24)10-14-8-20-18(21-9-14)15-6-4-3-5-7-15/h8-9,13,15-17H,3-7,10-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: GRRJTAFYWNXANP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9942346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42562565
• LogD (pH = 7.4): 0.41970974
• Log P: 0.42617524
• 摩尔折射率: 94.3397 cm^3
• 极化性: 36.661392 Å^3
• 极化表面积: 66.32 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: 2.57
• LOG S: -5.88
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5