(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 314949
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: c1(c(nn(c1)C)C)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Cn1cc(c(n1)C)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4/c1-16-20(13-24(2)23-16)14-25-11-17-7-8-21(25)15-26(12-17)22-9-18-5-3-4-6-19(18)10-22/h3-6,13,17,21-22H,7-12,14-15H2,1-2H3/t17-,21-/m1/s1
• InChIKey: DWTKXAKRDMPIOY-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1,3-dimethyl-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): -0.48421878
• LogD (pH = 7.4): 0.42161003
• Log P: 3.0038683
• 摩尔折射率: 118.3145 cm^3
• 极化性: 41.240433 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.77
• LOG S: -3.11
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3