6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{[1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 528282
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: N1(c2c(cc(CN3CC(=O)N(CC(C3)O)CCCN3C(=O)CCC3)cc2)CCC1)C(C)C
• Canonical SMILES: OC1CN(Cc2ccc3c(c2)CCCN3C(C)C)CC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C25H38N4O3/c1-19(2)29-13-3-6-21-14-20(8-9-23(21)29)15-26-16-22(30)17-28(25(32)18-26)12-5-11-27-10-4-7-24(27)31/h8-9,14,19,22,30H,3-7,10-13,15-18H2,1-2H3
• InChIKey: QSNLCZVUNCNKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{[1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-hydroxy-4-[(1-isopropyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-hydroxy-4-[(1-isopropyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -1.63

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.495854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56510293
• LogD (pH = 7.4): 0.96929026
• Log P: 1.1295611
• 摩尔折射率: 127.852 cm^3
• 极化性: 48.756016 Å^3
• 极化表面积: 67.33 Å^2