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

• ChemBase编号: 825365
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(CC(C(C1)(C)C)c1ccccc1)C(=O)CCCN1CCOCC1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)c1ccccc1)CCCN1CCOCC1
• InChI: InChI=1S/C20H30N2O2/c1-20(2)16-22(15-18(20)17-7-4-3-5-8-17)19(23)9-6-10-21-11-13-24-14-12-21/h3-5,7-8,18H,6,9-16H2,1-2H3
• InChIKey: IUTISACUFSEVBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5650442
• LogD (pH = 7.4): 2.0523398
• Log P: 2.2632837
• 摩尔折射率: 97.1945 cm^3
• 极化性: 38.082626 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5