3,4,4-trimethyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 627795
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N1CC(C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H26N2O3/c1-17(2)12-20(13-18(17,3)22)16(21)14-6-4-5-7-15(14)19-8-10-23-11-9-19/h4-7,22H,8-13H2,1-3H3
• InChIKey: OYXFHNYCZDEOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,4-trimethyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: 3,4,4-trimethyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-ol
• 别名: 3,4,4-trimethyl-1-(2-morpholin-4-ylbenzoyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.157427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6711329
• LogD (pH = 7.4): 1.6711333
• Log P: 1.6711333
• 摩尔折射率: 90.6893 cm^3
• 极化性: 34.418476 Å^3
• 极化表面积: 53.01 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: 3
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.69
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2