3-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-phenylbutanamide

• ChemBase编号: 641108
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(C(CCNC(=O)CC(c2ccccc2)(C)C)CCC1)C
• Canonical SMILES: O=C(CC(c1ccccc1)(C)C)NCCC1CCCN1C
• InChI: InChI=1S/C18H28N2O/c1-18(2,15-8-5-4-6-9-15)14-17(21)19-12-11-16-10-7-13-20(16)3/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,19,21)
• InChIKey: CWLIQZFAKZJTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-phenylbutanamide
• IUPAC传统名: 3-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-phenylbutanamide
• 别名: 3-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 16.276293
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.73685795
• LogD (pH = 7.4): 0.6615302
• Log P: 2.6035311
• 摩尔折射率: 87.8049 cm^3
• 极化性: 34.45426 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.49
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6