1-(pyridin-3-ylmethyl)-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1,4-diazepane

• ChemBase编号: 495460
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C(=O)(N1CCCC1)c1cc(N2CCN(Cc3cnccc3)CCC2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCCN(CC1)Cc1cccnc1)N1CCCC1
• InChI: InChI=1S/C21H27N5O/c27-21(26-10-1-2-11-26)19-6-8-23-20(15-19)25-12-4-9-24(13-14-25)17-18-5-3-7-22-16-18/h3,5-8,15-16H,1-2,4,9-14,17H2
• InChIKey: VABITSSJFYGKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1,4-diazepane
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1,4-diazepane
• 别名: 1-(3-pyridinylmethyl)-4-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.939443
• LogD (pH = 7.4): 0.83276653
• Log P: 1.5757446
• 摩尔折射率: 108.4272 cm^3
• 极化性: 40.578117 Å^3
• 极化表面积: 52.57 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: 0.16
• LOG S: -2.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4