(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 482956
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C12C(C(=O)N(C(C)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: CC(N(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2)C)C
• InChI: InChI=1S/C22H28N2O3/c1-13(2)23(5)20(25)18-17-8-9-22(27-17)12-24(21(26)19(18)22)11-16-7-6-14(3)15(4)10-16/h6-10,13,17-19H,11-12H2,1-5H3/t17-,18?,19?,22-/m0/s1
• InChIKey: YSUKZBKZJIMRCY-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-isopropyl-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(3,4-dimethylbenzyl)-N-isopropyl-N-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.352678
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3206372
• LogD (pH = 7.4): 2.3206375
• Log P: 2.3206375
• 摩尔折射率: 105.4295 cm^3
• 极化性: 40.31862 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.2
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4