3-({2-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase编号: 450859
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1([C@H]2CN(CC(=O)NCc3cc(C(=O)O)ccc3C)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C23H33N3O3/c1-16-5-7-19(23(28)29)9-20(16)10-24-22(27)15-25-11-18-6-8-21(14-25)26(13-18)12-17-3-2-4-17/h5,7,9,17-18,21H,2-4,6,8,10-15H2,1H3,(H,24,27)(H,28,29)/t18-,21+/m0/s1
• InChIKey: XCJQZWGOPZGFBF-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC传统名: 3-({2-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamido}methyl)-4-methylbenzoic acid
• 别名: 3-[({[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetyl}amino)methyl]-4-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.9455771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16783382
• LogD (pH = 7.4): -0.10981081
• Log P: -0.110099904
• 摩尔折射率: 114.1161 cm^3
• 极化性: 44.11204 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.91
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7