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

• ChemBase编号: 785169
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C12C(C(=O)N3CCN(CC3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: CN1CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2
• InChI: InChI=1S/C20H24N4O3/c1-22-7-9-23(10-8-22)18(25)16-15-4-5-20(27-15)13-24(19(26)17(16)20)12-14-3-2-6-21-11-14/h2-6,11,15-17H,7-10,12-13H2,1H3/t15-,16?,17?,20-/m0/s1
• InChIKey: XRBNGAXFNFGOCJ-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(4-methylpiperazine-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-methylpiperazine-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-methylpiperazin-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: 16.348368
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.367695
• LogD (pH = 7.4): -0.97865915
• Log P: -0.8501412
• 摩尔折射率: 100.0729 cm^3
• 极化性: 38.552757 Å^3
• 极化表面积: 65.98 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: 0.07
• LOG S: -0.13
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3