1-(2-{6-hydroxy-4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 780463
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(CN(Cc2c(C)cccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CN1CCCC1=O)Cc1ccccc1C
• InChI: InChI=1S/C19H27N3O3/c1-15-5-2-3-6-16(15)11-20-9-10-22(13-17(23)12-20)19(25)14-21-8-4-7-18(21)24/h2-3,5-6,17,23H,4,7-14H2,1H3
• InChIKey: KEMQGPYBKYXQOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{6-hydroxy-4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{6-hydroxy-4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-{2-[6-hydroxy-4-(2-methylbenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.496587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1584125
• LogD (pH = 7.4): -0.40746513
• Log P: 0.21713874
• 摩尔折射率: 96.5212 cm^3
• 极化性: 37.30201 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.2
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4