(1S,5R)-6-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 665469
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H22N2O4S/c1-17-9-12-2-3-13(11-17)18(10-12)23(19,20)14-4-5-15-16(8-14)22-7-6-21-15/h4-5,8,12-13H,2-3,6-7,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: SWBXZQXVBITUMX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0599312
• LogD (pH = 7.4): 0.5878961
• Log P: 0.956967
• 摩尔折射率: 86.8382 cm^3
• 极化性: 34.74773 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.2
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 1