9-[2-oxo-2-(piperazin-1-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 643750
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)N1CCNCC1)CC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)CC(=O)N1CCNCC1
• InChI: InChI=1S/C21H31N5O2/c27-19-4-5-21(17-26(19)15-18-3-1-2-8-23-18)6-11-24(12-7-21)16-20(28)25-13-9-22-10-14-25/h1-3,8,22H,4-7,9-17H2
• InChIKey: IIMOKSUSLIWMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-oxo-2-(piperazin-1-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-oxo-2-(piperazin-1-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-oxo-2-piperazin-1-ylethyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.395664
• LogD (pH = 7.4): -1.9181963
• Log P: -0.75455016
• 摩尔折射率: 107.5393 cm^3
• 极化性: 42.179558 Å^3
• 极化表面积: 68.78 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: 1
• Log P: -0.17
• LOG S: -1.88
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4