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

• ChemBase编号: 511464
• 分子式: C21H22FN5O3
• 平均质量: 411.4294832
• 单一同位素质量: 411.17066781
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1n(cnn1)CC)C)C=C3)c1ccc(cc1)F
• Canonical SMILES: CCn1cnnc1CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(cc1)F)O2)C
• InChI: InChI=1S/C21H22FN5O3/c1-3-26-12-23-24-16(26)10-25(2)19(28)17-15-8-9-21(30-15)11-27(20(29)18(17)21)14-6-4-13(22)5-7-14/h4-9,12,15,17-18H,3,10-11H2,1-2H3/t15-,17?,18?,21-/m0/s1
• InChIKey: HDQNCZUECGZUHE-NSUOALMASA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4-fluorophenyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-fluorophenyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4-fluorophenyl)-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: 13.108317
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.104317695
• LogD (pH = 7.4): -0.10420152
• Log P: -0.104199186
• 摩尔折射率: 108.317 cm^3
• 极化性: 40.151806 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.02
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5