(3S,4R)-1-(cyclopentylcarbamoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 580872
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)NC2CCCC2)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)NC1CCCC1
• InChI: InChI=1S/C16H21N3O3/c20-15(21)14-10-19(16(22)18-12-3-1-2-4-12)9-13(14)11-5-7-17-8-6-11/h5-8,12-14H,1-4,9-10H2,(H,18,22)(H,20,21)/t13-,14+/m0/s1
• InChIKey: SCIATRSNEYRORL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(cyclopentylcarbamoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(cyclopentylcarbamoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(cyclopentylamino)carbonyl]-4-(4-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.101429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58635557
• LogD (pH = 7.4): -2.2202275
• Log P: -0.29769403
• 摩尔折射率: 80.2825 cm^3
• 极化性: 31.122993 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -1.21
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3