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

• ChemBase编号: 394055
• 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(Cc3ncccc3)CCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H26N4O2/c24-18-12-15(13-23(18)17-5-6-17)19(25)22-9-3-8-21(10-11-22)14-16-4-1-2-7-20-16/h1-2,4,7,15,17H,3,5-6,8-14H2
• InChIKey: VNUQJKNWRZCAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(2-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): -1.5183557
• LogD (pH = 7.4): -0.44154105
• Log P: -0.3759553
• 摩尔折射率: 94.9163 cm^3
• 极化性: 36.972744 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