(1R,5R)-N,N-dimethyl-6-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 570139
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c4c(ncc3)cccc4)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C19H26N4O2S/c1-21(2)26(24,25)23-12-15-7-8-17(14-23)22(11-15)13-16-9-10-20-19-6-4-3-5-18(16)19/h3-6,9-10,15,17H,7-8,11-14H2,1-2H3/t15-,17-/m1/s1
• InChIKey: SJDSDGJCINIQMQ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.291781
• LogD (pH = 7.4): 0.47642967
• Log P: 1.2027339
• 摩尔折射率: 102.8338 cm^3
• 极化性: 42.261597 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.44
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2