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

• ChemBase编号: 582043
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(c(OCC(=O)N)cc1)OC)CC=C(C)C
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)8-9-25-13-18-4-6-19(25)14-24(12-18)11-17-5-7-20(21(10-17)27-3)28-15-22(23)26/h5,7-8,10,18-19H,4,6,9,11-15H2,1-3H3,(H2,23,26)/t18-,19+/m0/s1
• InChIKey: KCSVAOVJUBFALI-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.161019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2646759
• LogD (pH = 7.4): 0.87568355
• Log P: 2.0487926
• 摩尔折射率: 112.4236 cm^3
• 极化性: 43.705425 Å^3
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.97
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 8