(1S,6R)-3-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 527801
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1cnn(c1)Cc1cc(c(cc1C)C)CN1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Cc1cc(C)c(cc1CN1CC[C@@H]2N[C@H](C1)CC2)Cn1cncn1
• InChI: InChI=1S/C19H27N5/c1-14-7-15(2)17(10-24-13-20-12-21-24)8-16(14)9-23-6-5-18-3-4-19(11-23)22-18/h7-8,12-13,18-19,22H,3-6,9-11H2,1-2H3/t18-,19+/m1/s1
• InChIKey: HNJDRDUKOAVKPS-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9367224
• LogD (pH = 7.4): -0.6952651
• Log P: 2.456662
• 摩尔折射率: 109.8754 cm^3
• 极化性: 37.46713 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.66
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4