9-(6-oxopiperazine-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 786425
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3cnccc3)CC2)NC(=O)CNC1
• Canonical SMILES: O=C1CNCC(N1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C21H29N5O3/c27-18-14-23-13-17(24-18)20(29)25-10-6-21(7-11-25)5-3-19(28)26(15-21)9-4-16-2-1-8-22-12-16/h1-2,8,12,17,23H,3-7,9-11,13-15H2,(H,24,27)
• InChIKey: YADAFCSFXAMPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-oxopiperazine-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-oxopiperazine-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(6-oxopiperazin-2-yl)carbonyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.083688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4473927
• LogD (pH = 7.4): -1.4970262
• Log P: -1.4593323
• 摩尔折射率: 107.3462 cm^3
• 极化性: 41.890446 Å^3
• 极化表面积: 94.64 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: 5
• 质子供体: 2
• Log P: -1.57
• LOG S: -0.78
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4