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

• ChemBase编号: 437103
• 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)CCc1ccc(cc1)C)C=C3
• Canonical SMILES: CC1=CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccc(cc1)C)O2
• InChI: InChI=1S/C24H28N2O3/c1-16-3-5-18(6-4-16)10-14-26-15-24-11-7-19(29-24)20(21(24)23(26)28)22(27)25-12-8-17(2)9-13-25/h3-8,11,19-21H,9-10,12-15H2,1-2H3/t19-,20?,21?,24-/m0/s1
• InChIKey: GNBDPPPLURJXMS-YOTFRABOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.373415
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2102072
• LogD (pH = 7.4): 2.2102075
• Log P: 2.2102075
• 摩尔折射率: 113.3625 cm^3
• 极化性: 43.109848 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.0
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4