(2R,6S)-4-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine

• ChemBase编号: 353023
• 分子式: C19H33N3O4S
• 平均质量: 399.54802
• 单一同位素质量: 399.21917755
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1C[C@@H](O[C@@H](C1)C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H33N3O4S/c1-15-12-21(13-16(2)26-15)14-17-11-20-19(22(17)9-6-10-25-3)27(23,24)18-7-4-5-8-18/h11,15-16,18H,4-10,12-14H2,1-3H3/t15-,16+
• InChIKey: GQIZSAXOFIITLN-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.734874
• LogD (pH = 7.4): 1.7509141
• Log P: 1.7511225
• 摩尔折射率: 105.8748 cm^3
• 极化性: 42.166798 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.08
• LOG S: -1.43
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7