(3S,4S)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 543601
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2ccc(n3nc(cc3C)C)cc2)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1)C
• InChI: InChI=1S/C20H26N4O3/c1-14-11-15(2)24(21-14)17-5-3-16(4-6-17)20(26)23-12-18(19(25)13-23)22-7-9-27-10-8-22/h3-6,11,18-19,25H,7-10,12-13H2,1-2H3/t18-,19-/m0/s1
• InChIKey: YMYMBDUSGISGOU-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.164885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11122916
• LogD (pH = 7.4): 0.728324
• Log P: 0.7460395
• 摩尔折射率: 103.79 cm^3
• 极化性: 39.88017 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.83
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3