(1S,5R)-6-(morpholine-4-sulfonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 476634
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)N1CCOCC1
• Canonical SMILES: O=S(=O)(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C17H26N4O3S/c22-25(23,20-7-9-24-10-8-20)21-12-15-4-5-17(21)14-19(11-15)13-16-3-1-2-6-18-16/h1-3,6,15,17H,4-5,7-14H2/t15-,17+/m0/s1
• InChIKey: MORRQGCXKUAEBT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(morpholine-4-sulfonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(morpholine-4-sulfonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-morpholinylsulfonyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3158702
• LogD (pH = 7.4): -0.35712984
• Log P: -0.3096218
• 摩尔折射率: 95.3079 cm^3
• 极化性: 38.4207 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.53
• LOG S: 0.43
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2