9-(2-methoxy-3-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 505440
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)c(c(ccc1)C)OC
• Canonical SMILES: COc1c(C)cccc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C23H32N2O4/c1-17-5-3-7-19(21(17)28-2)22(27)24-12-10-23(11-13-24)9-8-20(26)25(16-23)15-18-6-4-14-29-18/h3,5,7,18H,4,6,8-16H2,1-2H3
• InChIKey: SULDKKYAXQREER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxy-3-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methoxy-3-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-methoxy-3-methylbenzoyl)-2-(tetrahydrofuran-2-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): 1.9301203
• LogD (pH = 7.4): 1.9301207
• Log P: 1.9301207
• 摩尔折射率: 111.851 cm^3
• 极化性: 42.956463 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4