6-hydroxy-4-(naphthalen-1-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 524505
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)CN(Cc2c3c(ccc2)cccc3)CC(C1)O)CCCN1C(=O)CCC1
• Canonical SMILES: OC1CN(CC(=O)N(C1)CCCN1CCCC1=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H29N3O3/c27-20-15-24(14-19-8-3-7-18-6-1-2-9-21(18)19)17-23(29)26(16-20)13-5-12-25-11-4-10-22(25)28/h1-3,6-9,20,27H,4-5,10-17H2
• InChIKey: ZWUKJBYKSLIMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-4-(naphthalen-1-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-hydroxy-4-(naphthalen-1-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-hydroxy-4-(1-naphthylmethyl)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.495855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2951812
• LogD (pH = 7.4): 0.36498877
• Log P: 0.75315386
• 摩尔折射率: 112.7956 cm^3
• 极化性: 44.876263 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -1.19
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6