(1S,5R)-3-cyclobutanecarbonyl-6-phenylmethanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 618253
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)Cc1ccccc1)C1CCC1
• InChI: InChI=1S/C19H26N2O3S/c22-19(17-7-4-8-17)20-11-16-9-10-18(13-20)21(12-16)25(23,24)14-15-5-2-1-3-6-15/h1-3,5-6,16-18H,4,7-14H2/t16-,18+/m0/s1
• InChIKey: PKBJDBYMXKTEPC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-phenylmethanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-phenylmethanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(benzylsulfonyl)-3-(cyclobutylcarbonyl)-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): 1.6572286
• LogD (pH = 7.4): 1.6572299
• Log P: 1.6572299
• 摩尔折射率: 96.7396 cm^3
• 极化性: 38.609226 Å^3
• 极化表面积: 57.69 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: 2.64
• LOG S: -4.1
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3