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

• ChemBase编号: 716067
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3cnccc3)CCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H26N4O2/c24-18-11-16(14-23(18)17-4-5-17)19(25)22-8-2-7-21(9-10-22)13-15-3-1-6-20-12-15/h1,3,6,12,16-17H,2,4-5,7-11,13-14H2
• InChIKey: PNAILPMQKFDQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-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): -2.3275928
• LogD (pH = 7.4): -0.7457163
• Log P: -0.4574272
• 摩尔折射率: 95.4385 cm^3
• 极化性: 36.971912 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: -0.41
• LOG S: -1.36
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4