(1S,6R)-9-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 414330
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)CC1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)C1(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H22N2O4S/c1-19-12-14-8-7-13(11-16(19)21)20(14)17(22)18(9-10-18)25(23,24)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3/t13-,14+/m1/s1
• InChIKey: PBSOBNNFMZNTPH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7914387
• LogD (pH = 7.4): 0.79143876
• Log P: 0.79143876
• 摩尔折射率: 92.0758 cm^3
• 极化性: 36.84406 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: -0.11
• LOG S: -3.06
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3