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

• ChemBase编号: 728925
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)8-9-23-13-17-4-6-18(23)14-22(12-17)11-16-5-7-20(26-3)19(10-16)21(24)25/h5,7-8,10,17-18H,4,6,9,11-14H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: ZTHWYMPTDJSJPZ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.6027784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06389672
• LogD (pH = 7.4): 0.4318667
• Log P: 0.4351755
• 摩尔折射率: 105.3098 cm^3
• 极化性: 40.461384 Å^3
• 极化表面积: 53.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.54
• 极化表面积: 53.01 Å^2