(1R,6S)-9-methyl-3-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 460568
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1(c2nc(C(=O)N3C[C@@H]4N([C@H](CC3)CC4)C)ccc2)cnnc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C16H20N6O/c1-20-12-5-6-13(20)9-21(8-7-12)16(23)14-3-2-4-15(19-14)22-10-17-18-11-22/h2-4,10-13H,5-9H2,1H3/t12-,13+/m0/s1
• InChIKey: LGOXYNMIGBEHQP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6869333
• LogD (pH = 7.4): -0.9562366
• Log P: 0.26899743
• 摩尔折射率: 98.6759 cm^3
• 极化性: 32.627296 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.25
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2