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

• ChemBase编号: 392182
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(Cc2c(C(=O)O)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H28N2O3/c23-20(24)19-4-2-1-3-16(19)13-21-11-15-5-6-18(21)14-22(12-15)17-7-9-25-10-8-17/h1-4,15,17-18H,5-14H2,(H,23,24)/t15-,18-/m1/s1
• InChIKey: ZVSLEDBKWURRLE-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• 别名: 2-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6961393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1217737
• LogD (pH = 7.4): -0.80003715
• Log P: -0.79996234
• 摩尔折射率: 98.2039 cm^3
• 极化性: 38.146675 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.8
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4