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

• ChemBase编号: 571126
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c(nn(c1)CCO)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: OCCn1nc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)C
• InChI: InChI=1S/C20H29N5O/c1-16-18(13-25(22-16)8-9-26)12-24-11-17-5-6-20(24)15-23(10-17)14-19-4-2-3-7-21-19/h2-4,7,13,17,20,26H,5-6,8-12,14-15H2,1H3/t17-,20+/m0/s1
• InChIKey: AATASBOVORJDOD-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9349207
• LogD (pH = 7.4): 0.039117523
• Log P: 0.7892491
• 摩尔折射率: 114.1929 cm^3
• 极化性: 39.97853 Å^3
• 极化表面积: 57.42 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: 1
• Log P: -0.14
• LOG S: 0.45
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6