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

• ChemBase编号: 559544
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H23N3O3/c25-20(18-2-1-9-22-10-18)24-13-16-5-8-19(14-24)23(12-16)11-15-3-6-17(7-4-15)21(26)27/h1-4,6-7,9-10,16,19H,5,8,11-14H2,(H,26,27)/t16-,19-/m1/s1
• InChIKey: GBRCTYPHANKAKM-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• 别名: 4-{[(1R*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzoic acid

理论计算性质

Provided by Chembridge

• LOG S: -2.84
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.14

JChem

• 摩尔折射率: 102.5132 cm^3
• 极化性: 38.985077 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.8477678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8705369
• LogD (pH = 7.4): -0.9131245
• Log P: -0.8664358