7-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 569074
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cc3c(cc2C)OCCO3)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H24N2O4/c1-13-10-15-16(25-9-8-24-15)11-14(13)17(22)21-7-5-19(12-21)4-3-6-20(2)18(19)23/h10-11H,3-9,12H2,1-2H3
• InChIKey: CQVBARVCACQBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2497008
• LogD (pH = 7.4): 1.2497011
• Log P: 1.2497011
• 摩尔折射率: 93.5413 cm^3
• 极化性: 35.595543 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 1