1-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 402265
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C20H28N2O3/c1-11(2)25-17-10-22(9-16(17)23)18(24)8-15-14(5)21-20-13(4)7-6-12(3)19(15)20/h6-7,11,16-17,21,23H,8-10H2,1-5H3/t16-,17-/m0/s1
• InChIKey: DJHMYSXTKYYDBI-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: (3S*,4S*)-4-isopropoxy-1-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.77067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5608842
• LogD (pH = 7.4): 2.5608842
• Log P: 2.5608845
• 摩尔折射率: 99.1744 cm^3
• 极化性: 39.183163 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.55
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4