2-methanesulfonyl-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 521272
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: N1(C(=O)CS(=O)(=O)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CS(=O)(=O)C
• InChI: InChI=1S/C18H26N2O4S/c1-24-17-7-4-14(5-8-17)9-19-10-15-3-6-16(12-19)20(11-15)18(21)13-25(2,22)23/h4-5,7-8,15-16H,3,6,9-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ZFNQIVXZQVSLJQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-methanesulfonyl-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(methylsulfonyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.538933
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7611305
• LogD (pH = 7.4): 0.17829101
• Log P: 0.25799632
• 摩尔折射率: 96.9315 cm^3
• 极化性: 38.57283 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -3.67
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5