9-(3-methoxy-4-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 672163
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)C)OC)CC2)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C23H32N2O4/c1-17-5-6-18(14-20(17)28-2)22(27)24-11-9-23(10-12-24)8-7-21(26)25(16-23)15-19-4-3-13-29-19/h5-6,14,19H,3-4,7-13,15-16H2,1-2H3
• InChIKey: YKOZTPXKAPLNEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methoxy-4-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-methoxy-4-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-methoxy-4-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: 42.95433 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: 1.67
• LOG S: -3.55
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4