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

• ChemBase编号: 398469
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCN2CCOCC2)CC(C(C1)(C)C)c1ccccc1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)c1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C19H28N2O2/c1-19(2)15-21(14-17(19)16-6-4-3-5-7-16)18(22)8-9-20-10-12-23-13-11-20/h3-7,17H,8-15H2,1-2H3
• InChIKey: LWWKBERYATYOEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33479568
• LogD (pH = 7.4): 1.7859886
• Log P: 1.9746225
• 摩尔折射率: 92.4395 cm^3
• 极化性: 36.239117 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4