1-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 373686
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CN2CCOCC2)CC(C(C1)(C)C)c1ccccc1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)c1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C18H26N2O2/c1-18(2)14-20(12-16(18)15-6-4-3-5-7-15)17(21)13-19-8-10-22-11-9-19/h3-7,16H,8-14H2,1-2H3
• InChIKey: XHAZEFGWNSDCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-2-(morpholin-4-yl)ethanone
• 别名: 4-[2-(3,3-dimethyl-4-phenyl-1-pyrrolidinyl)-2-oxoethyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3905021
• LogD (pH = 7.4): 1.7309669
• Log P: 1.7376097
• 摩尔折射率: 87.7401 cm^3
• 极化性: 34.395947 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.74
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3