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

• ChemBase编号: 577138
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: C1(C(=O)N2CCN(Cc3cnccc3)CCC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H27N5O2/c28-21-13-19(16-27(21)17-20-6-1-2-8-24-20)22(29)26-10-4-9-25(11-12-26)15-18-5-3-7-23-14-18/h1-3,5-8,14,19H,4,9-13,15-17H2
• InChIKey: YEZUDIWRVCXWIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2225711
• LogD (pH = 7.4): -0.62323576
• Log P: -0.33471915
• 摩尔折射率: 110.1608 cm^3
• 极化性: 42.706482 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: -0.57
• LOG S: -1.59
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5