(1R,7S)-3-(2-ethoxyethyl)-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: 345033
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C12C(C(=O)N(Cc3ncncc3)C)[C@H]3O[C@]1(CN(C2=O)CCOCC)C=C3
• Canonical SMILES: CCOCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C19H24N4O4/c1-3-26-9-8-23-11-19-6-4-14(27-19)15(16(19)18(23)25)17(24)22(2)10-13-5-7-20-12-21-13/h4-7,12,14-16H,3,8-11H2,1-2H3/t14-,15?,16?,19-/m0/s1
• InChIKey: ONGYZXKBXCNGSI-QAVIERHMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethoxyethyl)-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-(2-ethoxyethyl)-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-(2-ethoxyethyl)-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: 16.36359
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0118173
• LogD (pH = 7.4): -1.0117947
• Log P: -1.0117943
• 摩尔折射率: 98.1139 cm^3
• 极化性: 37.602776 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.73
• LOG S: -1.26
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7