9-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 739997
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: n1c(onc1CCOC)CN1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: COCCc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C20H32N4O4/c1-26-12-5-17-21-18(28-22-17)14-23-9-7-20(8-10-23)6-4-19(25)24(15-20)13-16-3-2-11-27-16/h16H,2-15H2,1H3
• InChIKey: QCMAKFZTXOWJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9394351
• LogD (pH = 7.4): 0.47948357
• Log P: 0.649906
• 摩尔折射率: 105.7378 cm^3
• 极化性: 40.500477 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.57
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7