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

• ChemBase编号: 718303
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H26N4/c1-21-11-18-7-8-19(15-21)22(13-18)12-16-3-5-17(6-4-16)14-23-10-2-9-20-23/h2-6,9-10,18-19H,7-8,11-15H2,1H3/t18-,19+/m0/s1
• InChIKey: ISYPBGUHNJCKNQ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.65
• LOG S: -1.86
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 105.9882 cm^3
• 极化性: 36.681328 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4957951
• LogD (pH = 7.4): 0.26551306
• Log P: 2.4841814