(1R,5S,6R,7S)-3-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 746144
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2c(N4CCN(CC4)C)nccc2)C=C3)CN(C1=O)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)[C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2
• InChI: InChI=1S/C21H27N5O3/c1-24-8-10-26(11-9-24)18-14(4-3-7-22-18)12-23-19(27)16-15-5-6-21(29-15)13-25(2)20(28)17(16)21/h3-7,15-17H,8-13H2,1-2H3,(H,23,27)/t15-,16-,17+,21-/m0/s1
• InChIKey: RJACDGKPUZTGEU-OPOADAIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-3-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*,7R*,7aS*)-2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.208355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3667986
• LogD (pH = 7.4): -0.68047625
• Log P: -0.3713159
• 摩尔折射率: 109.9183 cm^3
• 极化性: 41.539974 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -3.11
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4