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

• ChemBase编号: 830050
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: C12C(C(=O)N(Cc3nnc(o3)CC)C)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)C
• InChI: InChI=1S/C21H23N5O4/c1-3-15-23-24-16(29-15)11-25(2)19(27)17-14-6-7-21(30-14)12-26(20(28)18(17)21)10-13-5-4-8-22-9-13/h4-9,14,17-18H,3,10-12H2,1-2H3/t14-,17?,18?,21-/m0/s1
• InChIKey: HZRPJIUFICHUTF-SMEWANKXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.344961
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1668534
• LogD (pH = 7.4): -1.0955906
• Log P: -1.0945809
• 摩尔折射率: 107.9556 cm^3
• 极化性: 40.60605 Å^3
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.07
• LOG S: -0.52
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6