(1R,5R)-6-[3-(benzyloxy)propyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 822279
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCCOCc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CCCOCc1ccccc1)N(C)C
• InChI: InChI=1S/C20H31N3O2/c1-21(2)20(24)23-14-18-9-10-19(15-23)22(13-18)11-6-12-25-16-17-7-4-3-5-8-17/h3-5,7-8,18-19H,6,9-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: XDXAGXPUNZWUKE-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(benzyloxy)propyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(benzyloxy)propyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(benzyloxy)propyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3827434
• LogD (pH = 7.4): 0.3026899
• Log P: 1.6855335
• 摩尔折射率: 101.1224 cm^3
• 极化性: 39.211193 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.41
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6