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

• ChemBase编号: 626988
• 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)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: CCN1CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccc(c1)OC)O2
• InChI: InChI=1S/C23H29N3O4/c1-3-24-9-11-25(12-10-24)21(27)19-18-7-8-23(30-18)15-26(22(28)20(19)23)14-16-5-4-6-17(13-16)29-2/h4-8,13,18-20H,3,9-12,14-15H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: GRNQMGHBSJTIAF-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.348703
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1344285
• LogD (pH = 7.4): 0.3545825
• Log P: 0.5666679
• 摩尔折射率: 113.4416 cm^3
• 极化性: 43.802383 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.25
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5