(1R,7S)-3-[(3-methoxyphenyl)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: 577873
• 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)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C23H26N2O4/c1-15-7-10-24(11-8-15)21(26)19-18-6-9-23(29-18)14-25(22(27)20(19)23)13-16-4-3-5-17(12-16)28-2/h3-7,9,12,18-20H,8,10-11,13-14H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: ASKYCRLFSJTFFZ-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3-methoxyphenyl)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-methoxyphenyl)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-methoxybenzyl)-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: 16.346004
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2504535
• LogD (pH = 7.4): 1.2504536
• Log P: 1.2504536
• 摩尔折射率: 110.0295 cm^3
• 极化性: 42.029472 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.19
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4