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

• ChemBase编号: 522785
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H24N4/c1-21-10-14-7-8-17(13-21)22(11-14)12-16-9-19-20-18(16)15-5-3-2-4-6-15/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,19,20)/t14-,17+/m0/s1
• InChIKey: QWBNLTFOEPENQV-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.475347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1200268
• LogD (pH = 7.4): 0.46195528
• Log P: 2.669108
• 摩尔折射率: 90.9238 cm^3
• 极化性: 36.323742 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.09
• LOG S: -2.14
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3