(3S,4S)-1-(morpholine-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 637521
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: N1(C(=O)N2CCOCC2)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C15H19N3O4/c19-14(20)12-10-18(15(21)17-5-7-22-8-6-17)9-11(12)13-3-1-2-4-16-13/h1-4,11-12H,5-10H2,(H,19,20)/t11-,12-/m1/s1
• InChIKey: DMURDYOHNVYHAI-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(morpholine-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(morpholine-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(morpholin-4-ylcarbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8450572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9339072
• LogD (pH = 7.4): -3.5587366
• Log P: -1.2259835
• 摩尔折射率: 77.3656 cm^3
• 极化性: 30.025555 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -1.14
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 2