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

• ChemBase编号: 613456
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: C12C(C(=O)N3CC(=O)N(CC3)CC)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: CCN1CCN(CC1=O)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2
• InChI: InChI=1S/C24H29N3O4/c1-4-25-9-10-26(13-19(25)28)22(29)20-18-7-8-24(31-18)14-27(23(30)21(20)24)12-17-6-5-15(2)16(3)11-17/h5-8,11,18,20-21H,4,9-10,12-14H2,1-3H3/t18-,20?,21?,24-/m0/s1
• InChIKey: WMFUTXKXYRAKIS-MBVLNIJPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 116.7419 cm^3
• 极化性: 44.506676 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
• Acid pKa: 16.337275
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8509302
• LogD (pH = 7.4): 0.8509303
• Log P: 0.8509303

Provided by Chembridge

• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.33