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

• ChemBase编号: 604699
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCOC)CC2)c(ccc(c1)C)OC
• Canonical SMILES: COCCN1CC2(CCC1=O)CCN(CC2)C(=O)c1cc(C)ccc1OC
• InChI: InChI=1S/C21H30N2O4/c1-16-4-5-18(27-3)17(14-16)20(25)22-10-8-21(9-11-22)7-6-19(24)23(15-21)12-13-26-2/h4-5,14H,6-13,15H2,1-3H3
• InChIKey: ZJXQRGGIGATBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxy-5-methylbenzoyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methoxy-5-methylbenzoyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-(2-methoxy-5-methylbenzoyl)-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): 1.464556
• LogD (pH = 7.4): 1.4645562
• Log P: 1.4645562
• 摩尔折射率: 104.6398 cm^3
• 极化性: 40.00268 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 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: -3.11
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5