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

• ChemBase编号: 648469
• 分子式: C18H30N4
• 平均质量: 302.4576
• 单一同位素质量: 302.24704698
• SMILES: N1([C@H]2CN(Cc3cn(nc3)CC)C[C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCn1ncc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C18H30N4/c1-4-22-13-17(9-19-22)11-20-10-16-5-6-18(14-20)21(12-16)8-7-15(2)3/h7,9,13,16,18H,4-6,8,10-12,14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: LXJQNDYRVIFUOO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-ethyl-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-ethylpyrazol-4-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-(3-methylbut-2-en-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): -0.8515469
• LogD (pH = 7.4): 1.2987194
• Log P: 2.4777625
• 摩尔折射率: 105.2424 cm^3
• 极化性: 36.0501 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: 2.4
• LOG S: -2.45
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5