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

• ChemBase编号: 615046
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: C12C(C(=O)N(Cc3oncc3)C)[C@H]3O[C@]1(CN(C2=O)CCc1ccncc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccncc1)O2)N(Cc1ccno1)C
• InChI: InChI=1S/C21H22N4O4/c1-24(12-15-5-10-23-29-15)19(26)17-16-2-7-21(28-16)13-25(20(27)18(17)21)11-6-14-3-8-22-9-4-14/h2-5,7-10,16-18H,6,11-13H2,1H3/t16-,17?,18?,21-/m0/s1
• InChIKey: VPZWHZHVCZRJGF-RJPLPAITSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.374979
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5158728
• LogD (pH = 7.4): -0.4013161
• Log P: -0.39957994
• 摩尔折射率: 104.7099 cm^3
• 极化性: 39.688675 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -0.16
• LOG S: -1.03
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6