(1R,7S)-3-[(3-methylphenyl)methyl]-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: 366315
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: C12C(C(=O)N3Cc4c(CC3)nccc4)[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)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C25H25N3O3/c1-16-4-2-5-17(12-16)13-28-15-25-9-7-20(31-25)21(22(25)24(28)30)23(29)27-11-8-19-18(14-27)6-3-10-26-19/h2-7,9-10,12,20-22H,8,11,13-15H2,1H3/t20-,21?,22?,25-/m0/s1
• InChIKey: JMJKNIADTDVOFD-JDEYNBIPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-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-(3-methylbenzyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -1.81

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.345036
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5875151
• LogD (pH = 7.4): 1.6100501
• Log P: 1.6103456
• 摩尔折射率: 116.4084 cm^3
• 极化性: 44.676243 Å^3
• 极化表面积: 62.74 Å^2