N,N-dimethyl-2-[(1S,5R)-6-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 502437
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H31N5O/c1-24(2)21(28)16-26-11-17-9-10-20(15-26)27(12-17)14-19-13-25(3)23-22(19)18-7-5-4-6-8-18/h4-8,13,17,20H,9-12,14-16H2,1-3H3/t17-,20+/m0/s1
• InChIKey: VSASNJIWPIWVGX-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3144407
• LogD (pH = 7.4): 0.3991132
• Log P: 1.9111769
• 摩尔折射率: 123.84 cm^3
• 极化性: 44.769905 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.29
• LOG S: -3.08
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5