N,N-dimethyl-2-[(1S,5R)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 849539
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C22H31N3O2/c1-16-4-7-18(8-5-16)22(10-11-22)21(27)25-13-17-6-9-19(25)14-24(12-17)15-20(26)23(2)3/h4-5,7-8,17,19H,6,9-15H2,1-3H3/t17-,19+/m0/s1
• InChIKey: RBNBPTAEABNGCK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-((1S*,5R*)-6-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-3,6-diazabicyclo[3.2.2]non-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25434044
• LogD (pH = 7.4): 1.7314022
• Log P: 1.9356983
• 摩尔折射率: 106.8674 cm^3
• 极化性: 41.46996 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.78
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4