(1R,5S)-3-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 376269
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C15H24N6O/c22-15(20-8-12-3-4-13(9-20)17-12)14-10-21(19-18-14)7-11-2-1-5-16-6-11/h10-13,16-17H,1-9H2/t11?,12-,13+
• InChIKey: BBQXFRGDIVOWFQ-YHWZYXNKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-3-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.5984006
• LogD (pH = 7.4): -5.276719
• Log P: -0.1606083
• 摩尔折射率: 94.3306 cm^3
• 极化性: 32.013687 Å^3
• 极化表面积: 75.08 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: 5
• 质子供体: 2
• Log P: -0.91
• LOG S: -1.95
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3