(1S,5R)-6-(cyclobutylmethyl)-3-phenylmethanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 624221
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CC1CCC1)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H26N2O3S/c22-19-17-9-10-18(21(19)11-15-7-4-8-15)13-20(12-17)25(23,24)14-16-5-2-1-3-6-16/h1-3,5-6,15,17-18H,4,7-14H2/t17-,18+/m0/s1
• InChIKey: WJAPJOCCAXPJLW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-phenylmethanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-phenylmethanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(benzylsulfonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 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): 1.7715801
• LogD (pH = 7.4): 1.7715806
• Log P: 1.7715807
• 摩尔折射率: 96.6844 cm^3
• 极化性: 38.609226 Å^3
• 极化表面积: 57.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 57.69 Å^2