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

• ChemBase编号: 724157
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)CCc1ccccn1
• InChI: InChI=1S/C23H24N4O3/c1-26(12-8-17-6-2-3-11-25-17)21(28)19-18-7-9-23(30-18)15-27(22(29)20(19)23)14-16-5-4-10-24-13-16/h2-7,9-11,13,18-20H,8,12,14-15H2,1H3/t18-,19?,20?,23-/m0/s1
• InChIKey: WTYNVXGDIZABQG-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-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-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-methyl-1-oxo-N-(2-pyridin-2-ylethyl)-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: 16.355509
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.011778659
• LogD (pH = 7.4): 0.12643047
• Log P: 0.12802453
• 摩尔折射率: 110.6557 cm^3
• 极化性: 42.754745 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.61
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6