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

• ChemBase编号: 355643
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1n(c(c(c1C)CCC(=O)N1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)C)C
• Canonical SMILES: CN(C(=O)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H33N5O2/c1-14-18(15(2)23(5)21-14)8-9-19(26)25-11-16-6-7-17(25)12-24(10-16)13-20(27)22(3)4/h16-17H,6-13H2,1-5H3/t16-,17+/m0/s1
• InChIKey: IPKUSGBHLJAUBN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[3-(trimethylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-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): -2.0136425
• LogD (pH = 7.4): -0.36961186
• Log P: -0.009637607
• 摩尔折射率: 117.7985 cm^3
• 极化性: 40.69972 Å^3
• 极化表面积: 61.68 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: 0.86
• LOG S: -2.67
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5