(1S,5R)-6-(2,5-dimethoxybenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 677349
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C)OC
• InChI: InChI=1S/C16H24N2O4S/c1-17-9-12-4-5-13(11-17)18(10-12)23(19,20)16-8-14(21-2)6-7-15(16)22-3/h6-8,12-13H,4-5,9-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: VNKRGQPWFVKRLJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,5-dimethoxybenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,5-dimethoxybenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,5-dimethoxyphenyl)sulfonyl]-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): -0.81120205
• LogD (pH = 7.4): 0.80360717
• Log P: 1.1284919
• 摩尔折射率: 88.8072 cm^3
• 极化性: 35.46749 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.88
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3