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

• ChemBase编号: 564726
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1cnccc1)C)C=C3)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(c(c1)C)C)O2)N(Cc1cccnc1)C
• InChI: InChI=1S/C24H25N3O3/c1-15-6-7-18(11-16(15)2)27-14-24-9-8-19(30-24)20(21(24)23(27)29)22(28)26(3)13-17-5-4-10-25-12-17/h4-12,19-21H,13-14H2,1-3H3/t19-,20?,21?,24-/m0/s1
• InChIKey: KTJSYWRTGVXXQJ-YOTFRABOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.108231
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9152548
• LogD (pH = 7.4): 1.9865298
• Log P: 1.9875405
• 摩尔折射率: 113.8828 cm^3
• 极化性: 43.47762 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.57
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4