(1R,5R)-N,N-dimethyl-6-[2-(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 551801
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cc3cc(ccc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O2/c1-14-5-4-6-15(9-14)10-18(23)22-12-16-7-8-17(22)13-21(11-16)19(24)20(2)3/h4-6,9,16-17H,7-8,10-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: WXIDNVIKHVFAFD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5227311
• LogD (pH = 7.4): 1.5227317
• Log P: 1.5227317
• 摩尔折射率: 94.6352 cm^3
• 极化性: 36.2852 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.7
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2