9-(4-methylpiperazine-1-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 776635
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H31N5O2/c1-23-11-13-25(14-12-23)20(28)24-9-6-21(7-10-24)5-4-19(27)26(17-21)16-18-3-2-8-22-15-18/h2-3,8,15H,4-7,9-14,16-17H2,1H3
• InChIKey: INXZNDWVYZBFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methylpiperazine-1-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-methylpiperazine-1-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methylpiperazin-1-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7144469
• LogD (pH = 7.4): -0.35045505
• Log P: -0.23066598
• 摩尔折射率: 108.3973 cm^3
• 极化性: 41.79233 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.09
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 2