2-(oxolan-2-ylmethyl)-9-(trimethyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 748279
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(c(nn(c1C)C)C)C(=O)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C21H32N4O3/c1-15-19(16(2)23(3)22-15)20(27)24-10-8-21(9-11-24)7-6-18(26)25(14-21)13-17-5-4-12-28-17/h17H,4-14H2,1-3H3
• InChIKey: YAKIDDUHVCOILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-9-(trimethyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-9-(trimethylpyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(tetrahydrofuran-2-ylmethyl)-9-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-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): 0.3326752
• LogD (pH = 7.4): 0.33315602
• Log P: 0.33316216
• 摩尔折射率: 118.9912 cm^3
• 极化性: 40.79626 Å^3
• 极化表面积: 67.67 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: -0.07
• LOG S: -3.28
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3