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

• ChemBase编号: 415976
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1[C@@H]2C[C@@H](C1)CC2)CCc1ccccc1
• Canonical SMILES: CC(S(=O)(=O)c1ncc(n1CCc1ccccc1)CN1C[C@@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C21H29N3O2S/c1-16(2)27(25,26)21-22-13-20(15-23-14-18-8-9-19(23)12-18)24(21)11-10-17-6-4-3-5-7-17/h3-7,13,16,18-19H,8-12,14-15H2,1-2H3/t18-,19-/m0/s1
• InChIKey: FGXTUVZPOBIHQF-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-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): 2.7706084
• LogD (pH = 7.4): 3.3415167
• Log P: 3.356877
• 摩尔折射率: 108.7278 cm^3
• 极化性: 42.897934 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: 3.46
• LOG S: -3.97
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6