1-(adamantane-1-carbonyl)-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 575680
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C12(C(=O)N3CCC(=O)N(CC3)CCN3CCCC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C1CCN(CCN1CCN1CCCC1)C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H35N3O2/c26-20-3-6-25(10-9-24(20)8-7-23-4-1-2-5-23)21(27)22-14-17-11-18(15-22)13-19(12-17)16-22/h17-19H,1-16H2
• InChIKey: DLSNSEKOPNSQQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -0.97

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3052796
• LogD (pH = 7.4): 0.43182442
• Log P: 1.6285084
• 摩尔折射率: 105.9946 cm^3
• 极化性: 41.549747 Å^3
• 极化表面积: 43.86 Å^2