(1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 640019
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H29N3O3/c1-20(2)19(24)22-13-16-3-6-17(14-22)21(12-16)11-15-4-7-18(8-5-15)25-10-9-23/h4-5,7-8,16-17,23H,3,6,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: QMODMNAILZMLJX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[4-(2-hydroxyethoxy)benzyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6807369
• LogD (pH = 7.4): 0.08734748
• Log P: 0.824776
• 摩尔折射率: 97.969 cm^3
• 极化性: 37.97783 Å^3
• 极化表面积: 56.25 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.85
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5