(1S,5R)-1,3,3-trimethyl-6-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 673664
• 分子式: C18H29N3
• 平均质量: 287.44296
• 单一同位素质量: 287.23614794
• SMILES: c1(c(nn(c1)CC=C)C)CN1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN1C[C@@]2(C[C@H]1CC(C2)(C)C)C)C
• InChI: InChI=1S/C18H29N3/c1-6-7-21-11-15(14(2)19-21)10-20-13-18(5)9-16(20)8-17(3,4)12-18/h6,11,16H,1,7-10,12-13H2,2-5H3/t16-,18-/m1/s1
• InChIKey: OEYLGXNJKIEUBF-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.0075234827
• LogD (pH = 7.4): 1.2112724
• Log P: 3.4163315
• 摩尔折射率: 99.8333 cm^3
• 极化性: 34.527 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.83
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4