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

• ChemBase编号: 683096
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(ccc1)C)C=C3)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C25H27N3O3/c1-17-6-5-7-18(14-17)15-28-16-25-11-9-20(31-25)21(22(25)24(28)30)23(29)27(2)13-10-19-8-3-4-12-26-19/h3-9,11-12,14,20-22H,10,13,15-16H2,1-2H3/t20-,21?,22?,25-/m0/s1
• InChIKey: MEWUXGRAHHYADP-JDEYNBIPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.35586
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8151449
• LogD (pH = 7.4): 1.8585339
• Log P: 1.8591183
• 摩尔折射率: 117.8538 cm^3
• 极化性: 45.407272 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -1.88
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6