9-[(2-methylpyrimidin-5-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 404024
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)C)CC2)CCc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)Cc1cnc(nc1)C
• InChI: InChI=1S/C22H29N5O/c1-18-24-14-20(15-25-18)16-26-11-7-22(8-12-26)6-4-21(28)27(17-22)10-5-19-3-2-9-23-13-19/h2-3,9,13-15H,4-8,10-12,16-17H2,1H3
• InChIKey: XQVNTKZYCMNAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-methylpyrimidin-5-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-methylpyrimidin-5-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-methylpyrimidin-5-yl)methyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3461735
• LogD (pH = 7.4): 0.51892114
• Log P: 1.2210512
• 摩尔折射率: 110.2622 cm^3
• 极化性: 42.37064 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -0.99
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5