1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 665517
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H24N4O/c1-10-17-15(19-18-10)6-7-16(21)20-8-13-11-2-3-12(5-4-11)14(13)9-20/h11-14H,2-9H2,1H3,(H,17,18,19)/t11-,12+,13-,14+
• InChIKey: IMFJKERFWFFWLS-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (1R*,2R*,6S*,7S*)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.48362
• LogD (pH = 7.4): 1.476644
• Log P: 1.4844158
• 摩尔折射率: 81.6725 cm^3
• 极化性: 30.988873 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.8
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3