5-methoxy-2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol

• ChemBase编号: 707522
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)c2c(cc(cc2)OC)O)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1O)OC
• InChI: InChI=1S/C18H26N2O4/c1-23-8-7-19-10-13-3-4-14(19)12-20(11-13)18(22)16-6-5-15(24-2)9-17(16)21/h5-6,9,13-14,21H,3-4,7-8,10-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: AIYMDGZBYPTZDA-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.750682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7432059
• LogD (pH = 7.4): 0.9355472
• Log P: 1.1834406
• 摩尔折射率: 92.2889 cm^3
• 极化性: 35.478928 Å^3
• 极化表面积: 62.24 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: 1.53
• LOG S: -2.37
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5