(3S,4S)-4-[methyl(2-methylpropyl)amino]-1-(4-phenyl-1H-imidazole-5-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 432972
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N(CC(C)C)C)c(nc[nH]1)c1ccccc1
• Canonical SMILES: CC(CN([C@H]1CN(C[C@@H]1O)C(=O)c1[nH]cnc1c1ccccc1)C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)9-22(3)15-10-23(11-16(15)24)19(25)18-17(20-12-21-18)14-7-5-4-6-8-14/h4-8,12-13,15-16,24H,9-11H2,1-3H3,(H,20,21)/t15-,16-/m0/s1
• InChIKey: KBTYWMDCZZHJDE-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[methyl(2-methylpropyl)amino]-1-(4-phenyl-1H-imidazole-5-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[methyl(2-methylpropyl)amino]-1-(5-phenyl-3H-imidazole-4-carbonyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[isobutyl(methyl)amino]-1-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 10.165266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6368908
• LogD (pH = 7.4): -0.06207382
• Log P: 1.3666095
• 摩尔折射率: 97.9533 cm^3
• 极化性: 38.929184 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.86
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5