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

• ChemBase编号: 855830
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1ncc[nH]1)C)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ncc[nH]1)C)CC
• InChI: InChI=1S/C19H26N4O3/c1-4-12(5-2)23-11-19-7-6-13(26-19)15(16(19)18(23)25)17(24)22(3)10-14-20-8-9-21-14/h6-9,12-13,15-16H,4-5,10-11H2,1-3H3,(H,20,21)/t13-,15?,16?,19-/m0/s1
• InChIKey: QLKBUEKAHHROCB-FGAHCWIFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33685115
• LogD (pH = 7.4): 0.26881385
• Log P: 0.29353583
• 摩尔折射率: 96.6769 cm^3
• 极化性: 37.322773 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.69
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6