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

• ChemBase编号: 344151
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: C12C(C(=O)N3CC(=O)N(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)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C22H25N3O5/c1-23-8-9-24(12-17(23)26)20(27)18-16-6-7-22(30-16)13-25(21(28)19(18)22)11-14-4-3-5-15(10-14)29-2/h3-7,10,16,18-19H,8-9,11-13H2,1-2H3/t16-,18?,19?,22-/m0/s1
• InChIKey: HBEHLMXDCPXEAA-PJJFEIACSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-3-oxopiperazine-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-oxopiperazine-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-oxopiperazin-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.337288
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6903918
• LogD (pH = 7.4): -0.6903917
• Log P: -0.6903917
• 摩尔折射率: 108.3741 cm^3
• 极化性: 41.69227 Å^3

Provided by Chembridge

• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -1.96