(3S,4S)-1-[2-(1-methylpiperidin-4-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 825962
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CC1CCN(CC1)C)c1ncccc1)C(=O)O
• Canonical SMILES: CN1CCC(CC1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C18H25N3O3/c1-20-8-5-13(6-9-20)10-17(22)21-11-14(15(12-21)18(23)24)16-4-2-3-7-19-16/h2-4,7,13-15H,5-6,8-12H2,1H3,(H,23,24)/t14-,15-/m1/s1
• InChIKey: KERWOTGAUBSQRR-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7445216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4063034
• LogD (pH = 7.4): -2.3775585
• Log P: -2.3695488
• 摩尔折射率: 90.1224 cm^3
• 极化性: 35.173183 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.83
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4