N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 733820
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C(=O)(NC(CC1Cc2c(C1)cccc2)(C)C)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C22H33N3O/c1-21(2,13-16-11-17-5-3-4-6-18(17)12-16)25-20(26)19-14-22(15-24-19)7-9-23-10-8-22/h3-6,16,19,23-24H,7-15H2,1-2H3,(H,25,26)
• InChIKey: SXCHFKCWXNXFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.708244
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.0265374
• LogD (pH = 7.4): -2.7364337
• Log P: 2.4141908
• 摩尔折射率: 105.6963 cm^3
• 极化性: 41.729355 Å^3
• 极化表面积: 53.16 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: 3
• Log P: 2.51
• LOG S: -3.94
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 4