(1S,5R)-3-methyl-6-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 393067
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1(Cc2c(cc(n3nccc3)cc2)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C19H26N4/c1-15-10-18(23-9-3-8-20-23)7-5-17(15)13-22-12-16-4-6-19(22)14-21(2)11-16/h3,5,7-10,16,19H,4,6,11-14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: PSSYYDKGVASGKV-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-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): -1.0199274
• LogD (pH = 7.4): 0.7096496
• Log P: 2.9310882
• 摩尔折射率: 95.8751 cm^3
• 极化性: 37.382515 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.55
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3