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

• ChemBase编号: 649464
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: c1cnc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H26N6/c1-4-18(12-19(5-1)16-28-11-3-10-25-28)13-26-14-20-6-7-21(26)17-27(15-20)22-23-8-2-9-24-22/h1-5,8-12,20-21H,6-7,13-17H2/t20-,21-/m1/s1
• InChIKey: MUFSKRRSGRSVDG-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[3-(1H-pyrazol-1-ylmethyl)benzyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85110915
• LogD (pH = 7.4): 2.582836
• Log P: 3.1305773
• 摩尔折射率: 123.097 cm^3
• 极化性: 42.23645 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.32
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5