(1R,6S)-9-methyl-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 436426
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C15H23N5O/c1-18-11-5-6-12(18)10-19(9-7-11)15(21)14-17-16-13-4-2-3-8-20(13)14/h11-12H,2-10H2,1H3/t11-,12+/m0/s1
• InChIKey: YYJQNWGCMKQZGZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: 3-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8920474
• LogD (pH = 7.4): -1.1492841
• Log P: 0.020584796
• 摩尔折射率: 82.2086 cm^3
• 极化性: 30.413984 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.57
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 1