1-[2-(naphthalen-1-yl)acetyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 609109
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCN1CCCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)CCN1CCCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H29N3O2/c27-22-10-13-25(16-17-26(22)15-14-24-11-3-4-12-24)23(28)18-20-8-5-7-19-6-1-2-9-21(19)20/h1-2,5-9H,3-4,10-18H2
• InChIKey: CVSGXILFLWPTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(naphthalen-1-yl)acetyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(naphthalen-1-yl)acetyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 1-(1-naphthylacetyl)-4-[2-(1-pyrrolidinyl)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0845648
• LogD (pH = 7.4): 0.6525192
• Log P: 1.849203
• 摩尔折射率: 111.4221 cm^3
• 极化性: 44.276814 Å^3
• 极化表面积: 43.86 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: 3.07
• LOG S: -1.41
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5