(3S)-1-{5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol

• ChemBase编号: 527210
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C[C@@H](O[C@@H](C1)C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H26N4O3/c1-12-9-23(10-13(2)26-12)18(25)14-4-5-17-16(8-14)20-19(21(17)3)22-7-6-15(24)11-22/h4-5,8,12-13,15,24H,6-7,9-11H2,1-3H3/t12-,13+,15-/m0/s1
• InChIKey: DUQFKERUSQTNLG-GUTXKFCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• 别名: (3S)-1-(5-{[(2R,6S)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-methyl-1H-benzimidazol-2-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.291044
• LogD (pH = 7.4): 1.4438353
• Log P: 1.4462157
• 摩尔折射率: 99.4099 cm^3
• 极化性: 38.646866 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.88
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2