(1R,7S)-6-(4-ethylpiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 857070
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: C12C(C(=O)N3CCN(CC3)CC)[C@H]3O[C@]1(CN(C2=O)CCOc1ccccc1)C=C3
• Canonical SMILES: CCN1CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCOc1ccccc1)O2
• InChI: InChI=1S/C23H29N3O4/c1-2-24-10-12-25(13-11-24)21(27)19-18-8-9-23(30-18)16-26(22(28)20(19)23)14-15-29-17-6-4-3-5-7-17/h3-9,18-20H,2,10-16H2,1H3/t18-,19?,20?,23-/m0/s1
• InChIKey: CIMFRZPUIXFECD-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.36396
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0571808
• LogD (pH = 7.4): 0.43183026
• Log P: 0.64391565
• 摩尔折射率: 112.918 cm^3
• 极化性: 43.807026 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.2
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6