3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 350647
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)C)cc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1ccc(cc1)n1cccn1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28N4O4/c1-29(17-19-3-6-21(7-4-19)30-14-2-13-27-30)25(32)10-12-26(11-9-24(31)28-26)16-20-5-8-22-23(15-20)34-18-33-22/h2-8,13-15H,9-12,16-18H2,1H3,(H,28,31)
• InChIKey: XMXBEPCRUVOLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.07006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4945953
• LogD (pH = 7.4): 2.4946518
• Log P: 2.4946527
• 摩尔折射率: 127.0811 cm^3
• 极化性: 49.563957 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.64
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8