1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-3-phenylpyrrolidin-3-ol

• ChemBase编号: 524589
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C1(CN(CC(CN2CCOCC2)(C)C)CC1)(c1ccccc1)O
• Canonical SMILES: CC(CN1CCOCC1)(CN1CCC(C1)(O)c1ccccc1)C
• InChI: InChI=1S/C19H30N2O2/c1-18(2,14-20-10-12-23-13-11-20)15-21-9-8-19(22,16-21)17-6-4-3-5-7-17/h3-7,22H,8-16H2,1-2H3
• InChIKey: GIUXSDNCIUWVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-3-phenylpyrrolidin-3-ol
• 别名: 1-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-phenylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.670763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0880945
• LogD (pH = 7.4): -0.14222018
• Log P: 1.9282901
• 摩尔折射率: 94.0675 cm^3
• 极化性: 37.179394 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.85
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5