N-(2,3-dihydro-1H-inden-5-yl)-N'-[(1-methylpyrrolidin-3-yl)methyl]butanediamide

• ChemBase编号: 370008
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(CC(CNC(=O)CCC(=O)Nc2cc3c(cc2)CCC3)CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)CCC(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H27N3O2/c1-22-10-9-14(13-22)12-20-18(23)7-8-19(24)21-17-6-5-15-3-2-4-16(15)11-17/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: MJNHPWSECIPYDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-5-yl)-N'-[(1-methylpyrrolidin-3-yl)methyl]butanediamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-5-yl)-N'-[(1-methylpyrrolidin-3-yl)methyl]succinamide
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-N'-[(1-methylpyrrolidin-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.474276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6823964
• LogD (pH = 7.4): -0.114900835
• Log P: 1.5446329
• 摩尔折射率: 96.9837 cm^3
• 极化性: 36.58538 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6