(1R,5R)-6-(1H-indol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 432091
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c([nH]cc2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)22-12-15-3-5-17(13-22)21(11-15)10-14-4-6-18-16(9-14)7-8-19-18/h4,6-9,15,17,19H,3,5,10-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: JLAMBDUSBNZSSI-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1H-indol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(1H-indol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(1H-indol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 16.40847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.209466
• LogD (pH = 7.4): 0.5374715
• Log P: 1.1438411
• 摩尔折射率: 99.999 cm^3
• 极化性: 40.84702 Å^3
• 极化表面积: 59.65 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: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.41
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2