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

• ChemBase编号: 781435
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: C12C(C(=O)N3CC=C(CC3)C)[C@H]3O[C@]1(CN(C2=O)CCOc1ccccc1)C=C3
• Canonical SMILES: CC1=CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCOc1ccccc1)O2
• InChI: InChI=1S/C23H26N2O4/c1-16-8-11-24(12-9-16)21(26)19-18-7-10-23(29-18)15-25(22(27)20(19)23)13-14-28-17-5-3-2-4-6-17/h2-8,10,18-20H,9,11-15H2,1H3/t18-,19?,20?,23-/m0/s1
• InChIKey: QAARXHKVANEFLJ-VKDVSPNTSA-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-phenoxyethyl)-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-phenoxyethyl)-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-phenoxyethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.361176
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3277012
• LogD (pH = 7.4): 1.3277013
• Log P: 1.3277013
• 摩尔折射率: 109.5059 cm^3
• 极化性: 42.034126 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.15
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5