(3S,4R)-1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 710332
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)C1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)C
• InChI: InChI=1S/C19H26N4O4/c1-21(2)19(27)22-9-5-14(6-10-22)17(24)23-11-15(16(12-23)18(25)26)13-3-7-20-8-4-13/h3-4,7-8,14-16H,5-6,9-12H2,1-2H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: ZYCGJZRVUBYDOQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-({1-[(dimethylamino)carbonyl]piperidin-4-yl}carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0493274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0406091
• LogD (pH = 7.4): -3.6660812
• Log P: -1.748476
• 摩尔折射率: 98.7635 cm^3
• 极化性: 37.888958 Å^3
• 极化表面积: 94.05 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.1
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 3