(3S,4S)-4-cyclopropyl-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 820519
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1nc(ncc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1nccc(n1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C16H23N3O2/c1-10(2)15-17-6-5-12(18-15)7-19-8-13(11-3-4-11)14(9-19)16(20)21/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: MVKJMFOBLZDELG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(2-isopropylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(2-isopropyl-4-pyrimidinyl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

Provided by Chembridge

• LOG S: -4.12
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.87

JChem

• 摩尔折射率: 80.0145 cm^3
• 极化性: 31.144615 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
• Acid pKa: 2.8920891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6716807
• LogD (pH = 7.4): -0.708996
• Log P: -0.6722158