(1R,7S)-3-[(3-methoxyphenyl)methyl]-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: 419486
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: C12C(C(=O)N(Cc3ncncc3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C23H24N4O4/c1-26(12-16-7-9-24-14-25-16)21(28)19-18-6-8-23(31-18)13-27(22(29)20(19)23)11-15-4-3-5-17(10-15)30-2/h3-10,14,18-20H,11-13H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: UCQDMSNXCIHCSN-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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-(3-methoxybenzyl)-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: 16.348234
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.24515204
• LogD (pH = 7.4): 0.24517474
• Log P: 0.24517502
• 摩尔折射率: 113.3976 cm^3
• 极化性: 43.45769 Å^3
• 极化表面积: 84.86 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: 0
• Log P: 0.34
• LOG S: -2.95
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6