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

• ChemBase编号: 623125
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)C(=O)c1cnccc1C
• InChI: InChI=1S/C22H26N4O2/c1-17-5-10-24-14-19(17)21(28)25-11-7-22(8-12-25)6-4-20(27)26(16-22)15-18-3-2-9-23-13-18/h2-3,5,9-10,13-14H,4,6-8,11-12,15-16H2,1H3
• InChIKey: SLAAXTIEYCEBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methylpyridine-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-methylpyridine-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methylpyridin-3-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): 0.8395479
• LogD (pH = 7.4): 0.956696
• Log P: 0.9583312
• 摩尔折射率: 107.4319 cm^3
• 极化性: 40.889626 Å^3
• 极化表面积: 66.4 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: 0.08
• LOG S: -2.04
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3