(1R,5R)-6-(cyclopropylmethyl)-3-(naphthalene-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 627052
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: S(=O)(=O)(N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)c1c2c(ccc1)cccc2
• Canonical SMILES: O=S(=O)(c1cccc2c1cccc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H26N2O2S/c24-26(25,21-7-3-5-18-4-1-2-6-20(18)21)23-14-17-10-11-19(15-23)22(13-17)12-16-8-9-16/h1-7,16-17,19H,8-15H2/t17-,19-/m1/s1
• InChIKey: AZJDOZOBJXONRY-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(naphthalene-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(naphthalene-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(1-naphthylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43815675
• LogD (pH = 7.4): 2.2050161
• Log P: 3.2138884
• 摩尔折射率: 104.273 cm^3
• 极化性: 42.72289 Å^3
• 极化表面积: 40.62 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: 4.39
• LOG S: -4.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3