5-methoxy-2-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyridin-4-ol

• ChemBase编号: 785459
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncc(c(c1)O)OC)CC=C(C)C
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C19H29N3O2/c1-14(2)6-7-22-11-15-4-5-17(22)13-21(10-15)12-16-8-18(23)19(24-3)9-20-16/h6,8-9,15,17H,4-5,7,10-13H2,1-3H3,(H,20,23)/t15-,17+/m0/s1
• InChIKey: BMYYVEVVRMPVOF-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.525951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77331185
• LogD (pH = 7.4): 1.1099145
• Log P: 2.0956573
• 摩尔折射率: 97.3554 cm^3
• 极化性: 37.845783 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.07
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5