2-(3-hydroxypropyl)-8-[(1-methyl-1H-indol-6-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 647262
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc3n(ccc3cc1)C)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc3c(c2)n(C)cc3)CCC1=O
• InChI: InChI=1S/C22H31N3O2/c1-23-12-7-19-5-4-18(14-20(19)23)15-24-10-2-8-22(16-24)9-6-21(27)25(17-22)11-3-13-26/h4-5,7,12,14,26H,2-3,6,8-11,13,15-17H2,1H3
• InChIKey: RFDSLEQYDOYPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-[(1-methyl-1H-indol-6-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-[(1-methylindol-6-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-[(1-methyl-1H-indol-6-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5501547
• LogD (pH = 7.4): 0.046368144
• Log P: 1.6473892
• 摩尔折射率: 108.7497 cm^3
• 极化性: 43.140705 Å^3
• 极化表面积: 48.71 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.59
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5