2-ethyl-9-(2-methoxy-5-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 551998
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)c(ccc(c1)C)OC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cc(C)ccc2OC)CCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-4-21-14-20(8-7-18(21)23)9-11-22(12-10-20)19(24)16-13-15(2)5-6-17(16)25-3/h5-6,13H,4,7-12,14H2,1-3H3
• InChIKey: WXRGDVMGCVQOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(2-methoxy-5-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(2-methoxy-5-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(2-methoxy-5-methylbenzoyl)-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): 1.8683394
• LogD (pH = 7.4): 1.8683397
• Log P: 1.8683397
• 摩尔折射率: 98.3449 cm^3
• 极化性: 37.456337 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: 1.9
• LOG S: -3.33
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3