9-[(1-methyl-1H-indol-6-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 716296
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc3n(ccc3cc1)C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C24H33N3O2/c1-25-11-7-20-5-4-19(15-22(20)25)16-26-12-9-24(10-13-26)8-6-23(28)27(18-24)17-21-3-2-14-29-21/h4-5,7,11,15,21H,2-3,6,8-10,12-14,16-18H2,1H3
• InChIKey: SBLPKNSYNOIXST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-methyl-1H-indol-6-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1-methylindol-6-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methyl-1H-indol-6-yl)methyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.71280324
• LogD (pH = 7.4): 0.8251902
• Log P: 2.540213
• 摩尔折射率: 116.0007 cm^3
• 极化性: 46.16971 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -4.03
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4