(1R,7S)-3-[2-(pyridin-4-yl)ethyl]-6-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 511852
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: C12C(C(=O)N3Cc4c(CC3)nccc4)[C@H]3O[C@]1(CN(C2=O)CCc1ccncc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccncc1)O2)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C24H24N4O3/c29-22(27-13-7-18-17(14-27)2-1-9-26-18)20-19-3-8-24(31-19)15-28(23(30)21(20)24)12-6-16-4-10-25-11-5-16/h1-5,8-11,19-21H,6-7,12-15H2/t19-,20?,21?,24-/m0/s1
• InChIKey: OKRJBCHVHJLPMS-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[2-(pyridin-4-yl)ethyl]-6-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-3-[2-(pyridin-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-2-(2-pyridin-4-ylethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.372375
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.028789977
• LogD (pH = 7.4): 0.16588129
• Log P: 0.16791303
• 摩尔折射率: 113.9653 cm^3
• 极化性: 43.866795 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.07
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4