(1R,5R)-6-(cyclopropylmethyl)-3-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 710020
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C19H30N4O/c1-4-23-14(3)18(13(2)20-23)19(24)22-11-16-7-8-17(12-22)21(10-16)9-15-5-6-15/h15-17H,4-12H2,1-3H3/t16-,17-/m1/s1
• InChIKey: PTCHWJZCPNCLFU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5922296
• LogD (pH = 7.4): 0.02273012
• Log P: 1.5846207
• 摩尔折射率: 108.1365 cm^3
• 极化性: 36.699787 Å^3
• 极化表面积: 41.37 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: 1.86
• LOG S: -3.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4