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

• ChemBase编号: 340488
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2c4[nH]c(c(c4cc(c2)C)C)CC)C=C3)CN(C1=O)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)[C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)C
• InChI: InChI=1S/C23H27N3O3/c1-5-16-13(3)15-9-12(2)8-14(20(15)25-16)10-24-21(27)18-17-6-7-23(29-17)11-26(4)22(28)19(18)23/h6-9,17-19,25H,5,10-11H2,1-4H3,(H,24,27)/t17-,18-,19+,23-/m0/s1
• InChIKey: OMSDQIHSSIBXDX-XWQURZDVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-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-3,5-dimethyl-1H-indol-7-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-3,5-dimethyl-1H-indol-7-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: 15.536667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.144424
• LogD (pH = 7.4): 2.144424
• Log P: 2.144424
• 摩尔折射率: 112.1256 cm^3
• 极化性: 43.59349 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: 2.82
• LOG S: -4.48
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4