(1S,4S)-2-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 691205
• 分子式: C21H33N3O2S
• 平均质量: 391.57062
• 单一同位素质量: 391.22934831
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1[C@@H]2C[C@@H](C1)CC2)CC1CCCCC1
• Canonical SMILES: O=S(=O)(c1ncc(n1CC1CCCCC1)CN1C[C@@H]2C[C@@H]1CC2)CC1CC1
• InChI: InChI=1S/C21H33N3O2S/c25-27(26,15-17-6-7-17)21-22-11-20(14-23-12-18-8-9-19(23)10-18)24(21)13-16-4-2-1-3-5-16/h11,16-19H,1-10,12-15H2/t18-,19-/m0/s1
• InChIKey: OMSMMXQIFLNHLK-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7656436
• LogD (pH = 7.4): 3.2994204
• Log P: 3.3130312
• 摩尔折射率: 107.9628 cm^3
• 极化性: 42.976856 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.59
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7