(3S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]pyrrolidin-3-ol

• ChemBase编号: 452672
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C[C@@H]([C@H](C1)O)N(Cc1nc(on1)CC(C)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(Cc1onc(n1)CN([C@H]1CN(C[C@@H]1O)C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)8-21-22-20(23-27-21)13-24(3)18-11-25(12-19(18)26)17-9-15-6-4-5-7-16(15)10-17/h4-7,14,17-19,26H,8-13H2,1-3H3/t18-,19-/m0/s1
• InChIKey: GLHISGLNKUZRPP-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2,3-dihydro-1H-inden-2-yl)-4-[[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.18482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.077373154
• LogD (pH = 7.4): 1.6135062
• Log P: 3.130699
• 摩尔折射率: 106.9749 cm^3
• 极化性: 40.948673 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.46
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6