(3S,4S)-1-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 607745
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CC1CCN(CC1)C(C)C)c1ncccc1)C(=O)O
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C
• InChI: InChI=1S/C20H29N3O3/c1-14(2)22-9-6-15(7-10-22)11-19(24)23-12-16(17(13-23)20(25)26)18-5-3-4-8-21-18/h3-5,8,14-17H,6-7,9-13H2,1-2H3,(H,25,26)/t16-,17-/m1/s1
• InChIKey: HPCHXSZPIQZJRA-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7445245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6349933
• LogD (pH = 7.4): -1.5957551
• Log P: -1.5940717
• 摩尔折射率: 99.2898 cm^3
• 极化性: 38.848267 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.78
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5