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

• ChemBase编号: 471376
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1ncc(nc1)C)C=C3)C(=O)N(CCO)C
• Canonical SMILES: CN(C(=O)C1C2C(=O)N(C[C@@]32O[C@H]1C=C3)Cc1cnc(cn1)C)CCO
• InChI: InChI=1S/C18H22N4O4/c1-11-7-20-12(8-19-11)9-22-10-18-4-3-13(26-18)14(15(18)17(22)25)16(24)21(2)5-6-23/h3-4,7-8,13-15,23H,5-6,9-10H2,1-2H3/t13-,14?,15?,18-/m0/s1
• InChIKey: ZVOFIRVYMAELGH-HKLFFYFNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.506475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3922083
• LogD (pH = 7.4): -2.3921933
• Log P: -2.392193
• 摩尔折射率: 92.2275 cm^3
• 极化性: 35.627003 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.15
• LOG S: -0.61
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5