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

• ChemBase编号: 704417
• 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)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCC1)NCC1CCN(C1)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C19H26N2O3/c1-13-7-17-18(24-12-23-17)8-16(13)11-21-6-5-14(10-21)9-20-19(22)15-3-2-4-15/h7-8,14-15H,2-6,9-12H2,1H3,(H,20,22)
• InChIKey: DXZDBZBWDKXMBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.425109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5515066
• LogD (pH = 7.4): 1.1906403
• Log P: 2.3632755
• 摩尔折射率: 92.3528 cm^3
• 极化性: 36.088852 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: 2.07
• LOG S: -3.38
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5