(3S,4S)-4-cyclopropyl-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 463450
• 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)Cc1cnc(N(C)C)cc1)C(=O)O
• Canonical SMILES: CN(c1ccc(cn1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C16H23N3O2/c1-18(2)15-6-3-11(7-17-15)8-19-9-13(12-4-5-12)14(10-19)16(20)21/h3,6-7,12-14H,4-5,8-10H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: QERMSPBRKRDHSJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1712878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93729794
• LogD (pH = 7.4): -0.91632354
• Log P: -0.91526765
• 摩尔折射率: 82.6318 cm^3
• 极化性: 31.405735 Å^3
• 极化表面积: 56.67 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: 1.46
• LOG S: -4.63
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5