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

• ChemBase编号: 657232
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: C12C(C(=O)N(Cc3n[nH]cc3)C)[C@H]3O[C@]1(CN(C2=O)Cc1ccc(F)cc1)C=C3
• Canonical SMILES: CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(cc1)F)O2)Cc1cc[nH]n1
• InChI: InChI=1S/C21H21FN4O3/c1-25(11-15-7-9-23-24-15)19(27)17-16-6-8-21(29-16)12-26(20(28)18(17)21)10-13-2-4-14(22)5-3-13/h2-9,16-18H,10-12H2,1H3,(H,23,24)/t16-,17?,18?,21-/m0/s1
• InChIKey: HMVNLRVHJNBLEN-RJPLPAITSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77318424
• LogD (pH = 7.4): 0.77324176
• Log P: 0.7732426
• 摩尔折射率: 104.1739 cm^3
• 极化性: 39.23995 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.98
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5