(1R,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 402198
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(cc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H29N3O3S/c1-20(2)26(23,24)22-14-17-6-9-18(15-22)21(13-17)12-4-5-16-7-10-19(25-3)11-8-16/h4-5,7-8,10-11,17-18H,6,9,12-15H2,1-3H3/b5-4+/t17-,18-/m1/s1
• InChIKey: NRTGVZSFISLKTN-UBZMYNMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N,N-dimethyl-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): -0.2862862
• LogD (pH = 7.4): 1.2501899
• Log P: 1.4973236
• 摩尔折射率: 105.6943 cm^3
• 极化性: 41.680614 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.15
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4