8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 566449
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C19H26N2O4/c1-23-15-10-17-16(24-7-2-8-25-17)9-14(15)12-21-5-3-19(4-6-21)11-18(22)20-13-19/h9-10H,2-8,11-13H2,1H3,(H,20,22)
• InChIKey: HESGFJGMUSGWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.871456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8128091
• LogD (pH = 7.4): -0.06478444
• Log P: 0.5463622
• 摩尔折射率: 94.5511 cm^3
• 极化性: 36.857872 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.5
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3