1-ethyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 736191
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C1(C(=O)N2CCN(Cc3cnccc3)CCC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H26N4O2/c1-2-21-14-16(11-17(21)23)18(24)22-8-4-7-20(9-10-22)13-15-5-3-6-19-12-15/h3,5-6,12,16H,2,4,7-11,13-14H2,1H3
• InChIKey: USUIHRPXPBLJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• 别名: 1-ethyl-4-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4363494
• LogD (pH = 7.4): -0.8544728
• Log P: -0.5661838
• 摩尔折射率: 92.9759 cm^3
• 极化性: 35.8574 Å^3
• 极化表面积: 56.75 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: 0
• Log P: -0.25
• LOG S: -1.41
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4