1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one

• ChemBase编号: 389228
• 分子式: C14H19ClN4O
• 平均质量: 294.77986
• 单一同位素质量: 294.12473893
• SMILES: n1c(n[nH]c1CCC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)Cl
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C14H19ClN4O/c15-14-16-12(17-18-14)3-4-13(20)19-6-10-8-1-2-9(5-8)11(10)7-19/h8-11H,1-7H2,(H,16,17,18)/t8-,9+,10-,11+
• InChIKey: LLXZUCSGELJOLI-DTIDVZRVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(5-chloro-2H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (1R*,2R*,6S*,7S*)-4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3141313
• LogD (pH = 7.4): 1.272145
• Log P: 1.3146957
• 摩尔折射率: 77.9457 cm^3
• 极化性: 29.444286 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: 2.19
• LOG S: -3.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3