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

• ChemBase编号: 642758
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2cc4c(c([nH]c4cc2)CC)C)C=C3)CN(C1=O)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)[C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2
• InChI: InChI=1S/C22H25N3O3/c1-4-15-12(2)14-9-13(5-6-16(14)24-15)10-23-20(26)18-17-7-8-22(28-17)11-25(3)21(27)19(18)22/h5-9,17-19,24H,4,10-11H2,1-3H3,(H,23,26)/t17-,18-,19+,22-/m0/s1
• InChIKey: OVVYMHOEFFVXEO-VWNVYAMZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.495354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6310027
• LogD (pH = 7.4): 1.6310027
• Log P: 1.6310027
• 摩尔折射率: 107.0844 cm^3
• 极化性: 41.829124 Å^3
• 极化表面积: 74.43 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: 2
• Log P: 2.36
• LOG S: -3.98
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4