(3S,4R)-4-(pyridin-4-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 589704
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C20H27N3O3/c24-18(25)17-14-22(13-16(17)15-5-9-21-10-6-15)19(26)20(7-1-2-8-20)23-11-3-4-12-23/h5-6,9-10,16-17H,1-4,7-8,11-14H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: DRGPUDZZUZQRNE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-4-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-4-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-pyridinyl)-1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9348683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4840689
• LogD (pH = 7.4): -1.3747033
• Log P: -1.372345
• 摩尔折射率: 97.7189 cm^3
• 极化性: 38.12457 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: 1.38
• LOG S: -1.69
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4