3-(benzenesulfonyl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 628882
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: S(=O)(=O)(CCC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H28N2O3S/c23-20(10-11-26(24,25)19-4-2-1-3-5-19)22-14-17-8-9-18(15-22)21(13-17)12-16-6-7-16/h1-5,16-18H,6-15H2/t17-,18-/m1/s1
• InChIKey: OWDVWDXCJCDHQC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzenesulfonyl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(benzenesulfonyl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[3-(phenylsulfonyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.7969427
• LogD (pH = 7.4): 0.9425375
• Log P: 1.5189321
• 摩尔折射率: 102.1917 cm^3
• 极化性: 40.79905 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.455359
• 质子受体: 4
• 质子供体: 0