2-(2,3-dihydro-1H-inden-1-yl)-1-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}ethan-1-one

• ChemBase编号: 540322
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)CC2c3c(CC2)cccc3)CC2(N(CC1)C)CCNCC2
• Canonical SMILES: O=C(N1CCN(C2(C1)CCNCC2)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H29N3O/c1-22-12-13-23(15-20(22)8-10-21-11-9-20)19(24)14-17-7-6-16-4-2-3-5-18(16)17/h2-5,17,21H,6-15H2,1H3
• InChIKey: GLHOJNQMCNSVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}ethanone
• 别名: 4-(2,3-dihydro-1H-inden-1-ylacetyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6233196
• LogD (pH = 7.4): -1.0239499
• Log P: 1.4473333
• 摩尔折射率: 97.4659 cm^3
• 极化性: 38.11717 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.04
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2