2-(3-methyl-4-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 599630
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c(nn(c1)CCO)C)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: OCCn1nc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C19H30N6O/c1-14-17(10-25(22-14)5-6-26)9-24-8-16-3-4-18(24)11-23(7-16)12-19-15(2)20-13-21-19/h10,13,16,18,26H,3-9,11-12H2,1-2H3,(H,20,21)/t16-,18+/m0/s1
• InChIKey: QFAUGDHDAXKSDR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-[3-methyl-4-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.036455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5629032
• LogD (pH = 7.4): -0.9819761
• Log P: -0.14164908
• 摩尔折射率: 114.2958 cm^3
• 极化性: 39.459255 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -1.63
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 6