(3S,4R)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 845538
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: [C@@H]1([C@@H](CN(C1)CC(N1CCOCC1)(C)C)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H27N3O3/c1-18(2,21-6-8-24-9-7-21)13-20-11-15(16(12-20)17(22)23)14-4-3-5-19-10-14/h3-5,10,15-16H,6-9,11-13H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: YGIYMFOOFQLZBZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[2-methyl-2-(4-morpholinyl)propyl]-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1190083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0268486
• LogD (pH = 7.4): -1.9792248
• Log P: -1.9796069
• 摩尔折射率: 92.1753 cm^3
• 极化性: 36.17218 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.85
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5