4-[(3,3-dimethyl-4-phenylpyrrolidin-1-yl)sulfonyl]morpholine

• ChemBase编号: 348530
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: S(=O)(=O)(N1CC(C(C1)(C)C)c1ccccc1)N1CCOCC1
• Canonical SMILES: CC1(C)CN(CC1c1ccccc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H24N2O3S/c1-16(2)13-18(12-15(16)14-6-4-3-5-7-14)22(19,20)17-8-10-21-11-9-17/h3-7,15H,8-13H2,1-2H3
• InChIKey: RWLYRCFUFPHRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,3-dimethyl-4-phenylpyrrolidin-1-yl)sulfonyl]morpholine
• IUPAC传统名: 4-(3,3-dimethyl-4-phenylpyrrolidin-1-ylsulfonyl)morpholine
• 别名: 4-[(3,3-dimethyl-4-phenyl-1-pyrrolidinyl)sulfonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3324479
• LogD (pH = 7.4): 1.3324479
• Log P: 1.3324479
• 摩尔折射率: 86.4802 cm^3
• 极化性: 34.820564 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1