(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 818770
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C12C(C(=O)N3CC=C(CC3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: CC1=CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2
• InChI: InChI=1S/C24H28N2O3/c1-15-7-10-25(11-8-15)22(27)20-19-6-9-24(29-19)14-26(23(28)21(20)24)13-18-5-4-16(2)17(3)12-18/h4-7,9,12,19-21H,8,10-11,13-14H2,1-3H3/t19-,20?,21?,24-/m0/s1
• InChIKey: BGQBHWDLPNFANQ-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(3,4-dimethylbenzyl)-7-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.346014
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4349675
• LogD (pH = 7.4): 2.4349675
• Log P: 2.4349675
• 摩尔折射率: 113.6487 cm^3
• 极化性: 43.0306 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.05
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3