(1R,5R)-N,N-dimethyl-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 840594
• 分子式: C20H37N3O2S
• 平均质量: 383.59168
• 单一同位素质量: 383.26064844
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCC1=C(CCCC1(C)C)C)N(C)C
• Canonical SMILES: CC1=C(CCN2C[C@H]3CC[C@@H]2CN(C3)S(=O)(=O)N(C)C)C(CCC1)(C)C
• InChI: InChI=1S/C20H37N3O2S/c1-16-7-6-11-20(2,3)19(16)10-12-22-13-17-8-9-18(22)15-23(14-17)26(24,25)21(4)5/h17-18H,6-15H2,1-5H3/t17-,18-/m1/s1
• InChIKey: UOTRTVUONFGLTC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-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): -0.84907967
• LogD (pH = 7.4): 0.83265805
• Log P: 2.2263522
• 摩尔折射率: 108.8786 cm^3
• 极化性: 43.498913 Å^3
• 极化表面积: 43.86 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: 3.8
• LOG S: -4.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3