4-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-chlorophenol

• ChemBase编号: 435812
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C21H23ClN2O2/c22-19-10-17(7-9-20(19)25)21(26)24-13-16-6-8-18(24)14-23(12-16)11-15-4-2-1-3-5-15/h1-5,7,9-10,16,18,25H,6,8,11-14H2/t16-,18+/m0/s1
• InChIKey: GIVPDMMNNQHIAC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-chlorophenol
• IUPAC传统名: 4-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-chlorophenol
• 别名: 4-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-chlorophenol

理论计算性质

JChem

• Acid pKa: 6.8752027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1864179
• LogD (pH = 7.4): 2.4049485
• Log P: 2.4327676
• 摩尔折射率: 104.1996 cm^3
• 极化性: 40.041668 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.9
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3