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

• ChemBase编号: 672180
• 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)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C15H19N3O4/c19-14(20)13-10-18(15(21)17-4-6-22-7-5-17)9-12(13)11-2-1-3-16-8-11/h1-3,8,12-13H,4-7,9-10H2,(H,19,20)/t12-,13+/m0/s1
• InChIKey: ZMJYKOWJMIGBCO-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.939829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0532007
• LogD (pH = 7.4): -3.6772788
• Log P: -1.5120938
• 摩尔折射率: 77.8405 cm^3
• 极化性: 30.02498 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