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

• ChemBase编号: 399221
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)C)C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C23H32N2O3/c1-17-5-6-19(14-18(17)2)22(27)24-11-9-23(10-12-24)8-7-21(26)25(16-23)15-20-4-3-13-28-20/h5-6,14,20H,3-4,7-13,15-16H2,1-2H3
• InChIKey: JOIORQAWIQJCCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,4-dimethylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3,4-dimethylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3,4-dimethylbenzoyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.601213
• LogD (pH = 7.4): 2.6012135
• Log P: 2.6012135
• 摩尔折射率: 110.429 cm^3
• 极化性: 42.187588 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3