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

• ChemBase编号: 680535
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C16H25N5O/c1-19-12-6-7-13(19)11-20(10-8-12)16(22)15-18-17-14-5-3-2-4-9-21(14)15/h12-13H,2-11H2,1H3/t12-,13+/m0/s1
• InChIKey: QLJCLQWORWYMCX-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4474869
• LogD (pH = 7.4): -0.7047257
• Log P: 0.46515346
• 摩尔折射率: 86.8096 cm^3
• 极化性: 32.249477 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: 0.51
• LOG S: -1.85
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 1