3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}propanamide

• ChemBase编号: 829197
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(OCO2)cc1)(C)C
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H34N2O4/c1-25(2)19-5-4-18(20(25)14-19)9-12-27-23(29)7-10-26(11-8-24(30)28-26)15-17-3-6-21-22(13-17)32-16-31-21/h3-4,6,13,19-20H,5,7-12,14-16H2,1-2H3,(H,27,29)(H,28,30)/t19-,20-,26?/m0/s1
• InChIKey: VFKSZEKVFVSAMO-JRPFNRNASA-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-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.851423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7888134
• LogD (pH = 7.4): 2.7888134
• Log P: 2.7888136
• 摩尔折射率: 122.2008 cm^3
• 极化性: 47.773678 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 3.7
• LOG S: -3.65
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8