(1S,5R)-3-[2-(benzenesulfonyl)ethyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 663412
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: S(=O)(=O)(CCN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)CCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H30N2O2S/c23-25(24,20-7-2-1-3-8-20)12-11-21-13-18-9-10-19(16-21)22(15-18)14-17-5-4-6-17/h1-3,7-8,17-19H,4-6,9-16H2/t18-,19+/m0/s1
• InChIKey: WCWZSZZSKAHFRO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(benzenesulfonyl)ethyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[2-(benzenesulfonyl)ethyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[2-(phenylsulfonyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.208555
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1335166
• LogD (pH = 7.4): 1.6408397
• Log P: 2.6267397
• 摩尔折射率: 101.9986 cm^3
• 极化性: 41.113888 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6