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

• ChemBase编号: 857661
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C24H33N3O2/c1-25-20(15-19-5-2-3-7-22(19)25)16-26-12-10-24(11-13-26)9-8-23(28)27(18-24)17-21-6-4-14-29-21/h2-3,5,7,15,21H,4,6,8-14,16-18H2,1H3
• InChIKey: BHQWPVJCBDJRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-methyl-1H-indol-2-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1-methylindol-2-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methyl-1H-indol-2-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): -0.68518704
• LogD (pH = 7.4): 0.95355433
• Log P: 2.4602141
• 摩尔折射率: 115.8782 cm^3
• 极化性: 46.170986 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