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

• ChemBase编号: 651512
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C12C(C(=O)N(Cc3nc(c[nH]3)C)C)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1[nH]cc(n1)C)C)CC
• InChI: InChI=1S/C21H30N4O3/c1-5-14(6-2)10-25-12-21-8-7-15(28-21)17(18(21)20(25)27)19(26)24(4)11-16-22-9-13(3)23-16/h7-9,14-15,17-18H,5-6,10-12H2,1-4H3,(H,22,23)/t15-,17?,18?,21-/m0/s1
• InChIKey: FVMOMSNQDOBZPC-NSUOALMASA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethylbutyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-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-[(4-methyl-1H-imidazol-2-yl)methyl]-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-[(4-methyl-1H-imidazol-2-yl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.997729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1114359
• LogD (pH = 7.4): 0.72070307
• Log P: 0.73991877
• 摩尔折射率: 105.9992 cm^3
• 极化性: 40.919285 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.47
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7