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

• ChemBase编号: 355421
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: C12C(C(=O)N(Cc3ncccc3)C)[C@H]3O[C@]1(CN(C2=O)Cc1c(ccc(c1)C)C)C=C3
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ccccn1)C)C
• InChI: InChI=1S/C25H27N3O3/c1-16-7-8-17(2)18(12-16)13-28-15-25-10-9-20(31-25)21(22(25)24(28)30)23(29)27(3)14-19-6-4-5-11-26-19/h4-12,20-22H,13-15H2,1-3H3/t20-,21?,22?,25-/m0/s1
• InChIKey: GJDPSCUCYQODQW-JDEYNBIPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.348183
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1178277
• LogD (pH = 7.4): 2.1352992
• Log P: 2.135527
• 摩尔折射率: 118.1956 cm^3
• 极化性: 45.32863 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.4
• LOG S: -1.93
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5