(1R,5R)-3-methanesulfonyl-6-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 787398
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(N2CCOCC2)ccc1)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C19H29N3O3S/c1-26(23,24)22-14-17-5-6-19(15-22)21(13-17)12-16-3-2-4-18(11-16)20-7-9-25-10-8-20/h2-4,11,17,19H,5-10,12-15H2,1H3/t17-,19-/m1/s1
• InChIKey: HTVKTQWAOXRBHC-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-(3-morpholin-4-ylbenzyl)-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): -1.4204605
• LogD (pH = 7.4): 0.32840768
• Log P: 0.94332486
• 摩尔折射率: 103.8475 cm^3
• 极化性: 40.756805 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.94
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3