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

• ChemBase编号: 363120
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H32N4/c1-3-11-26-18(2)21(12-23-26)16-24-13-20-9-10-22(17-24)25(15-20)14-19-7-5-4-6-8-19/h4-8,12,20,22H,3,9-11,13-17H2,1-2H3/t20-,22+/m0/s1
• InChIKey: VSCLKDLNTAVSRO-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): 0.46763048
• LogD (pH = 7.4): 2.5585065
• Log P: 3.5630732
• 摩尔折射率: 120.4105 cm^3
• 极化性: 42.137066 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.36
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6