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

• ChemBase编号: 717872
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: C12C(C(=O)N(Cc3ncccc3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(ccc1)C)C=C3
• Canonical SMILES: Cc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C24H25N3O3/c1-16-6-5-7-17(12-16)13-27-15-24-10-9-19(30-24)20(21(24)23(27)29)22(28)26(2)14-18-8-3-4-11-25-18/h3-12,19-21H,13-15H2,1-2H3/t19-,20?,21?,24-/m0/s1
• InChIKey: MIBZQDPZVQAJQJ-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-3-[(3-methylphenyl)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)-N-methyl-3-[(3-methylphenyl)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*)-N-methyl-2-(3-methylbenzyl)-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: 16.348244
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6044062
• LogD (pH = 7.4): 1.6218779
• Log P: 1.6221056
• 摩尔折射率: 113.1544 cm^3
• 极化性: 43.565285 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: 1.94
• LOG S: -1.36
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5