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

• ChemBase编号: 374042
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: C12C(C(=O)N(Cc3ccccc3)C)[C@H]3O[C@]1(CN(C2=O)CCc1ccncc1)C=C3
• Canonical SMILES: CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccncc1)O2)Cc1ccccc1
• InChI: InChI=1S/C24H25N3O3/c1-26(15-18-5-3-2-4-6-18)22(28)20-19-7-11-24(30-19)16-27(23(29)21(20)24)14-10-17-8-12-25-13-9-17/h2-9,11-13,19-21H,10,14-16H2,1H3/t19-,20?,21?,24-/m0/s1
• InChIKey: BENJTKLDKHZHSR-YOTFRABOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.37794
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.199581
• LogD (pH = 7.4): 1.3141373
• Log P: 1.3158735
• 摩尔折射率: 113.3904 cm^3
• 极化性: 43.643047 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: 1.98
• LOG S: -1.31
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6