(1S,6R)-3-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 765145
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(c1c(n(nc1C)c1ccccc1)C)N1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)N1CC[C@@H]2N[C@H](C1)CC2)C)c1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-13-18(14(2)22(20-13)17-6-4-3-5-7-17)25(23,24)21-11-10-15-8-9-16(12-21)19-15/h3-7,15-16,19H,8-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: XIXQQPPPAKACGW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-(3,5-dimethyl-1-phenylpyrazol-4-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7274488
• LogD (pH = 7.4): -1.042081
• Log P: 1.4927417
• 摩尔折射率: 98.6144 cm^3
• 极化性: 39.17178 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.99
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2