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

• ChemBase编号: 334575
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: c1(c(nn(c1)CCC)C)CN1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CCCn1nc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C)C
• InChI: InChI=1S/C16H28N4/c1-4-7-20-11-15(13(2)17-20)10-19-9-14-5-6-16(19)12-18(3)8-14/h11,14,16H,4-10,12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: JSZPFZNIAFHZJO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[(3-methyl-1-propylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): -2.0525703
• LogD (pH = 7.4): -0.40864953
• Log P: 1.7704089
• 摩尔折射率: 95.2397 cm^3
• 极化性: 32.5156 Å^3
• 极化表面积: 24.3 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: 1.56
• LOG S: -1.54
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4