(3S,4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 367931
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(N2C[C@H]([C@@H](C2)C(C)C)C(=O)O)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H21N3O2/c1-8(2)11-6-17(7-12(11)13(18)19)14-15-9(3)5-10(4)16-14/h5,8,11-12H,6-7H2,1-4H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: GIJIHVISRATOKK-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(4,6-dimethyl-2-pyrimidinyl)-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.120391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5561613
• LogD (pH = 7.4): -1.0470542
• Log P: 0.8351135
• 摩尔折射率: 73.528 cm^3
• 极化性: 27.73998 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.25
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3