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

• ChemBase编号: 644288
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C12C(C(=O)N3CC(=O)N(CC3)CC)[C@H]3O[C@]1(CN(C2=O)Cc1cc(ccc1)C)C=C3
• Canonical SMILES: CCN1CCN(CC1=O)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccc(c1)C)O2
• InChI: InChI=1S/C23H27N3O4/c1-3-24-9-10-25(13-18(24)27)21(28)19-17-7-8-23(30-17)14-26(22(29)20(19)23)12-16-6-4-5-15(2)11-16/h4-8,11,17,19-20H,3,9-10,12-14H2,1-2H3/t17-,19?,20?,23-/m0/s1
• InChIKey: NCEKXLOWHPQHFP-AFIMQMJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.337275
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33750886
• LogD (pH = 7.4): 0.33750886
• Log P: 0.33750886
• 摩尔折射率: 111.7007 cm^3
• 极化性: 42.7463 Å^3
• 极化表面积: 70.16 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: 1.6
• LOG S: -2.77
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4