8-{[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 830380
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(c(c(cc1C)CN1CCC2(CC(=O)NC2)CC1)C)Cc1cnccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cc(n(c1C)Cc1cccnc1)C
• InChI: InChI=1S/C21H28N4O/c1-16-10-19(17(2)25(16)13-18-4-3-7-22-12-18)14-24-8-5-21(6-9-24)11-20(26)23-15-21/h3-4,7,10,12H,5-6,8-9,11,13-15H2,1-2H3,(H,23,26)
• InChIKey: XMDQRNBNBUSTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.614079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1021469
• LogD (pH = 7.4): -0.45562473
• Log P: 1.3404247
• 摩尔折射率: 104.6757 cm^3
• 极化性: 39.86799 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4