(3S,4S)-4-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}-1-(oxan-4-yl)pyrrolidin-3-ol

• ChemBase编号: 381653
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: N1(C[C@@H]([C@H](C1)O)N(CCCc1cn(nc1)C)C)C1CCOCC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C1CCOCC1)CCCc1cnn(c1)C
• InChI: InChI=1S/C17H30N4O2/c1-19(7-3-4-14-10-18-20(2)11-14)16-12-21(13-17(16)22)15-5-8-23-9-6-15/h10-11,15-17,22H,3-9,12-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: PNUGWLWMJNRYQA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}-1-(oxan-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-{methyl[3-(1-methylpyrazol-4-yl)propyl]amino}-1-(oxan-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.18598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3927672
• LogD (pH = 7.4): -1.975314
• Log P: 0.3134703
• 摩尔折射率: 103.0184 cm^3
• 极化性: 35.669537 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.05
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6