(3S,4R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 684950
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(CC1)Cc1ncccc1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c26-21(27)20-15-25(14-19(20)16-4-9-22-10-5-16)18-6-11-24(12-7-18)13-17-3-1-2-8-23-17/h1-5,8-10,18-20H,6-7,11-15H2,(H,26,27)/t19-,20+/m0/s1
• InChIKey: AFJPTXQRRBIMEW-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-4-yl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1919131
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.415414
• LogD (pH = 7.4): -1.873433
• Log P: -1.865922
• 摩尔折射率: 103.4093 cm^3
• 极化性: 40.482975 Å^3
• 极化表面积: 69.56 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: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -3.15
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5