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

• ChemBase编号: 334817
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(C(=O)NC2Cc3c(C2)cccc3)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NC1Cc3c(C1)cccc3)CCNCC2
• InChI: InChI=1S/C19H27N3O/c1-22-13-19(6-8-20-9-7-19)12-17(22)18(23)21-16-10-14-4-2-3-5-15(14)11-16/h2-5,16-17,20H,6-13H2,1H3,(H,21,23)
• InChIKey: GRCIZVSHDCCZQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.613919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.540816
• LogD (pH = 7.4): -2.2940986
• Log P: 1.4184593
• 摩尔折射率: 92.5252 cm^3
• 极化性: 36.34969 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.34
• LOG S: -3.48
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2