2-(3-methoxypropyl)-8-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 500564
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc3c(OC(C3)C)cc1)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C22H32N2O3/c1-17-12-19-13-18(4-5-20(19)27-17)15-23-9-6-22(7-10-23)14-21(25)24(16-22)8-3-11-26-2/h4-5,13,17H,3,6-12,14-16H2,1-2H3
• InChIKey: YKWAJPZDTCTWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.313321
• LogD (pH = 7.4): 0.40947145
• Log P: 1.6663938
• 摩尔折射率: 107.2623 cm^3
• 极化性: 41.62689 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.94
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6