[(3R,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 533391
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H27N5O3/c1-12-6-23(7-13(2)27-12)8-15-9-24(10-16(15)11-25)19(26)14-3-4-17-18(5-14)21-22-20-17/h3-5,12-13,15-16,25H,6-11H2,1-2H3,(H,20,21,22)/t12-,13+,15-,16-/m1/s1
• InChIKey: KEGGBTYLRBKPTO-OCVGTWLNSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 8.334928
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9488204
• LogD (pH = 7.4): -0.2939119
• Log P: -0.12360002
• 摩尔折射率: 102.7128 cm^3
• 极化性: 40.091995 Å^3
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.85
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 4