(3R,4R)-3-cyclobutyl-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-methylpyrrolidin-3-ol

• ChemBase编号: 722880
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(n(ccn1)CCOC)CN1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: COCCn1ccnc1CN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C16H27N3O2/c1-13-10-18(12-16(13,20)14-4-3-5-14)11-15-17-6-7-19(15)8-9-21-2/h6-7,13-14,20H,3-5,8-12H2,1-2H3/t13-,16+/m1/s1
• InChIKey: XNTVEJGTPVYBMT-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.95345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3019733
• LogD (pH = 7.4): 0.34884483
• Log P: 0.93237764
• 摩尔折射率: 82.5306 cm^3
• 极化性: 32.382385 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.4
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6