3-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl}-N-[2-(methylamino)ethyl]benzamide

• ChemBase编号: 317308
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H]([C@H](C1)CC2)OC)c1cc(C(=O)NCCNC)ccc1
• Canonical SMILES: CNCCNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2OC
• InChI: InChI=1S/C18H27N3O4S/c1-19-8-9-20-18(22)13-4-3-5-16(10-13)26(23,24)21-11-14-6-7-15(12-21)17(14)25-2/h3-5,10,14-15,17,19H,6-9,11-12H2,1-2H3,(H,20,22)/t14-,15+,17+
• InChIKey: KYZVPQLHDJDCAO-QLPKVWCKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl}-N-[2-(methylamino)ethyl]benzamide
• IUPAC传统名: 3-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-ylsulfonyl]-N-[2-(methylamino)ethyl]benzamide
• 别名: 3-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]sulfonyl}-N-[2-(methylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.994359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9903376
• LogD (pH = 7.4): -1.9527881
• Log P: 0.19264898
• 摩尔折射率: 100.2149 cm^3
• 极化性: 39.490402 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.69
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6