(1R,7S)-6-[4-(propan-2-yl)piperazine-1-carbonyl]-3-[2-(pyridin-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 617622
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: C12C(C(=O)N3CCN(CC3)C(C)C)[C@H]3O[C@]1(CN(C2=O)CCc1ccncc1)C=C3
• Canonical SMILES: O=C1N(CCc2ccncc2)C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C23H30N4O3/c1-16(2)25-11-13-26(14-12-25)21(28)19-18-3-7-23(30-18)15-27(22(29)20(19)23)10-6-17-4-8-24-9-5-17/h3-5,7-9,16,18-20H,6,10-15H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: KYPRVRVBUCGXSM-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.37627
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8718766
• LogD (pH = 7.4): -0.13018271
• Log P: 0.21190298
• 摩尔折射率: 113.9953 cm^3
• 极化性: 44.066364 Å^3
• 极化表面积: 65.98 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: 1.44
• LOG S: -1.63
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5