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

• ChemBase编号: 316950
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C12C(C(=O)N3CCCCC3)[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)N1CCCCC1
• InChI: InChI=1S/C22H26N2O4/c1-27-16-7-5-6-15(12-16)13-24-14-22-9-8-17(28-22)18(19(22)21(24)26)20(25)23-10-3-2-4-11-23/h5-9,12,17-19H,2-4,10-11,13-14H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: VSEXRJAOQXYRRS-HXTDOEILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.351976
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2131063
• LogD (pH = 7.4): 1.2131065
• Log P: 1.2131065
• 摩尔折射率: 104.7849 cm^3
• 极化性: 40.436092 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: 2.59
• LOG S: -2.82
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4