(3S,4S)-1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 697255
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2c(n3c(ccc3C)C)cccc2)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)c1ccccc1n1c(C)ccc1C
• InChI: InChI=1S/C21H27N3O3/c1-15-7-8-16(2)24(15)18-6-4-3-5-17(18)21(26)23-13-19(20(25)14-23)22-9-11-27-12-10-22/h3-8,19-20,25H,9-14H2,1-2H3/t19-,20-/m0/s1
• InChIKey: XPYYPDNDIBIFLT-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.164883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9627845
• LogD (pH = 7.4): 1.6668223
• Log P: 1.6899308
• 摩尔折射率: 115.7389 cm^3
• 极化性: 40.784336 Å^3
• 极化表面积: 57.94 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: 0.51
• LOG S: -2.33
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 3