1-{4-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase编号: 475092
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)CCCN1CCCC1=O
• InChI: InChI=1S/C23H28N2O3/c26-22-10-4-12-24(22)13-5-11-23(27)25-14-15-28-20(17-25)16-19-8-3-7-18-6-1-2-9-21(18)19/h1-3,6-9,20H,4-5,10-17H2
• InChIKey: YFLLWGHFPRDKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-4-oxobutyl}pyrrolidin-2-one
• 别名: 1-{4-[2-(1-naphthylmethyl)-4-morpholinyl]-4-oxobutyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.132011
• LogD (pH = 7.4): 2.1320112
• Log P: 2.1320112
• 摩尔折射率: 108.8717 cm^3
• 极化性: 43.42629 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6