(1R,7S)-6-(4-acetylpiperazine-1-carbonyl)-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 371131
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: C12C(C(=O)N3CCN(C(=O)C)CC3)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H24N4O4/c1-14(26)23-7-9-24(10-8-23)19(27)17-16-4-5-21(29-16)13-25(20(28)18(17)21)12-15-3-2-6-22-11-15/h2-6,11,16-18H,7-10,12-13H2,1H3/t16-,17?,18?,21-/m0/s1
• InChIKey: BRWIIMYMDJEEBA-RJPLPAITSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.348326
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6955194
• LogD (pH = 7.4): -1.6242565
• Log P: -1.6232469
• 摩尔折射率: 104.3441 cm^3
• 极化性: 40.116787 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: 0.11
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 3