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

• ChemBase编号: 381775
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C15H23N5O/c1-18-11-2-3-12(18)9-20(6-4-11)15(21)13-10-19-7-5-16-8-14(19)17-13/h10-12,16H,2-9H2,1H3/t11-,12+/m0/s1
• InChIKey: DMMMIAOLOOCKEK-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3979063
• LogD (pH = 7.4): -1.6257241
• Log P: -0.34530413
• 摩尔折射率: 80.8122 cm^3
• 极化性: 31.034727 Å^3
• 极化表面积: 53.4 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: 1
• Log P: -1.13
• LOG S: -1.66
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 1