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

• ChemBase编号: 388286
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cnc(nc1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H27N3O2/c23-19(24)17-12-22(11-16(17)14-6-7-14)10-13-8-20-18(21-9-13)15-4-2-1-3-5-15/h8-9,14-17H,1-7,10-12H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: PQGSOGDJCDNCBH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8735592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.044700008
• LogD (pH = 7.4): -0.052119117
• Log P: -0.044365898
• 摩尔折射率: 92.5375 cm^3
• 极化性: 35.93577 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: 2.06
• LOG S: -5.43
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5