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

• ChemBase编号: 642771
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2n(ccc2cc1)CC)N(C)C
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H30N4O2S/c1-4-22-10-9-18-7-5-16(11-20(18)22)12-23-13-17-6-8-19(23)15-24(14-17)27(25,26)21(2)3/h5,7,9-11,17,19H,4,6,8,12-15H2,1-3H3/t17-,19-/m1/s1
• InChIKey: YTTXXNWLXJNZRA-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5762387
• LogD (pH = 7.4): 1.1599361
• Log P: 1.7243252
• 摩尔折射率: 109.6443 cm^3
• 极化性: 44.45221 Å^3
• 极化表面积: 48.79 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.4
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 3