3-methyl-N-({1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)but-2-enamide

• ChemBase编号: 791969
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(Cc2cc3c(cc2C)OCO3)CC(CNC(=O)C=C(C)C)CC1
• Canonical SMILES: CC(=CC(=O)NCC1CCN(C1)Cc1cc2OCOc2cc1C)C
• InChI: InChI=1S/C19H26N2O3/c1-13(2)6-19(22)20-9-15-4-5-21(10-15)11-16-8-18-17(7-14(16)3)23-12-24-18/h6-8,15H,4-5,9-12H2,1-3H3,(H,20,22)
• InChIKey: ALXPKLJPKDPTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)but-2-enamide
• IUPAC传统名: 3-methyl-N-({1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)but-2-enamide
• 别名: 3-methyl-N-({1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)but-2-enamide

理论计算性质

JChem

• Acid pKa: 15.556272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41002712
• LogD (pH = 7.4): 1.3266497
• Log P: 2.5252
• 摩尔折射率: 94.9558 cm^3
• 极化性: 36.57316 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.81
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5