7-(3-methoxypropyl)-2-[(1-methyl-1H-indol-6-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 676949
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C12(C(=O)N(CCCOC)CCC2)CN(Cc2cc3n(ccc3cc2)C)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C22H31N3O2/c1-23-12-7-19-6-5-18(15-20(19)23)16-24-13-9-22(17-24)8-3-10-25(21(22)26)11-4-14-27-2/h5-7,12,15H,3-4,8-11,13-14,16-17H2,1-2H3
• InChIKey: ZWPILQIYRLEOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxypropyl)-2-[(1-methyl-1H-indol-6-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(3-methoxypropyl)-2-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxypropyl)-2-[(1-methyl-1H-indol-6-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.228059
• LogD (pH = 7.4): -0.1197775
• Log P: 2.201974
• 摩尔折射率: 109.1057 cm^3
• 极化性: 43.215046 Å^3
• 极化表面积: 37.71 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.96
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6