5-(hydroxymethyl)-2-methyl-4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-3-ol

• ChemBase编号: 318040
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3c(c(ncc3CO)C)O)C[C@H](C1)CC2
• Canonical SMILES: OCc1cnc(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)O)C
• InChI: InChI=1S/C19H25N5O2/c1-13-18(26)17(15(12-25)7-22-13)11-23-8-14-3-4-16(23)10-24(9-14)19-20-5-2-6-21-19/h2,5-7,14,16,25-26H,3-4,8-12H2,1H3/t14-,16-/m1/s1
• InChIKey: QWNZTODKNQZSPW-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-{[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 8.133844
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1004305
• LogD (pH = 7.4): -0.38190144
• Log P: 0.021807238
• 摩尔折射率: 100.8124 cm^3
• 极化性: 38.00782 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.12
• LOG S: -1.74
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4