3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}propanamide

• ChemBase编号: 326051
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C12(C3C=CC2CC3CNC(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCC2CC3C4(C2C=C3)CC4)CCC(=O)N1
• InChI: InChI=1S/C26H34N2O4/c1-31-21-6-3-17(13-22(21)32-2)15-25(10-8-24(30)28-25)9-7-23(29)27-16-18-14-19-4-5-20(18)26(19)11-12-26/h3-6,13,18-20H,7-12,14-16H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: ZAVCWBWDBWKTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}propanamide
• IUPAC传统名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}propanamide
• 别名: 3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.00491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0635543
• LogD (pH = 7.4): 2.0635545
• Log P: 2.0635545
• 摩尔折射率: 123.1467 cm^3
• 极化性: 47.77683 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.55
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7