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

• ChemBase编号: 632987
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCn1ccnc1C)C)CC
• InChI: InChI=1S/C22H32N4O3/c1-5-16(6-2)13-26-14-22-8-7-17(29-22)18(19(22)21(26)28)20(27)24(4)11-12-25-10-9-23-15(25)3/h7-10,16-19H,5-6,11-14H2,1-4H3/t17-,18?,19?,22-/m0/s1
• InChIKey: VFUDGDFLBPRRIT-HXTDOEILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.38265
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0523192
• LogD (pH = 7.4): 0.71802336
• Log P: 0.9593707
• 摩尔折射率: 110.8945 cm^3
• 极化性: 42.755615 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.93
• LOG S: -2.99
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8