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

• ChemBase编号: 637514
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O2/c25-21(26)19-6-3-16(4-7-19)13-24-14-18-5-8-20(24)15-23(12-18)11-17-2-1-9-22-10-17/h1-4,6-7,9-10,18,20H,5,8,11-15H2,(H,25,26)/t18-,20+/m0/s1
• InChIKey: YIBVKJKYSCAGMM-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1316047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57337177
• LogD (pH = 7.4): -0.26412028
• Log P: -0.2533914
• 摩尔折射率: 102.1841 cm^3
• 极化性: 39.511112 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.96
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5