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

• ChemBase编号: 625739
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C22H33N5O2/c1-24-14-16-26(17-15-24)21(29)25-12-7-22(8-13-25)6-2-20(28)27(18-22)11-5-19-3-9-23-10-4-19/h3-4,9-10H,2,5-8,11-18H2,1H3
• InChIKey: DBMJMDSTVBUXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methylpiperazine-1-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-methylpiperazine-1-carbonyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methylpiperazin-1-yl)carbonyl]-2-(2-pyridin-4-ylethyl)-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): -1.4698039
• LogD (pH = 7.4): -0.06252034
• Log P: 0.05799522
• 摩尔折射率: 113.1523 cm^3
• 极化性: 43.63311 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.65
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 3