8-(dimethyl-1,3-oxazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 424781
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)c(nc(o1)C)C
• Canonical SMILES: Cc1oc(c(n1)C)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-15-19(28-16(2)23-15)20(27)24-10-4-7-21(13-24)8-6-18(26)25(14-21)12-17-5-3-9-22-11-17/h3,5,9,11H,4,6-8,10,12-14H2,1-2H3
• InChIKey: NJAFDYREKJUCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(dimethyl-1,3-oxazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(dimethyl-1,3-oxazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -1.04
• LOG S: -1.11
• 极化表面积: 79.54 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13745818
• LogD (pH = 7.4): -0.066192515
• Log P: -0.06518286
• 摩尔折射率: 104.0127 cm^3
• 极化性: 39.577 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3