(1S,5R)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 772230
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C)C
• InChI: InChI=1S/C20H34N4/c1-6-24-17(5)20(16(4)21-24)14-22-11-18-7-8-19(13-22)23(12-18)10-9-15(2)3/h9,18-19H,6-8,10-14H2,1-5H3/t18-,19+/m0/s1
• InChIKey: GYOLFEZDEGUJCQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(3-methyl-2-buten-1-yl)-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): -0.4779943
• LogD (pH = 7.4): 1.6541846
• Log P: 2.808694
• 摩尔折射率: 114.9836 cm^3
• 极化性: 39.57767 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.44
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5