(1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 638053
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1ncncc1)C)C=C3)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C23H24N4O4/c1-26(12-16-7-10-24-14-25-16)21(29)19-18-6-9-23(31-18)13-27(22(30)20(19)23)17-4-2-15(3-5-17)8-11-28/h2-7,9-10,14,18-20,28H,8,11-13H2,1H3/t18-,19?,20?,23-/m0/s1
• InChIKey: DATRFQSHVNWEHG-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.106818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14237992
• LogD (pH = 7.4): -0.14235808
• Log P: -0.14235695
• 摩尔折射率: 113.6703 cm^3
• 极化性: 43.315975 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.27
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6