(3S,4S)-4-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-1-(1,4-dithiepan-6-yl)pyrrolidin-3-ol

• ChemBase编号: 547082
• 分子式: C16H28N4OS2
• 平均质量: 356.54972
• 单一同位素质量: 356.17045354
• SMILES: c1(c(n(nc1)C)C)CN([C@H]1CN(C[C@@H]1O)C1CSCCSC1)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N(Cc1cnn(c1C)C)C)C1CSCCSC1
• InChI: InChI=1S/C16H28N4OS2/c1-12-13(6-17-19(12)3)7-18(2)15-8-20(9-16(15)21)14-10-22-4-5-23-11-14/h6,14-16,21H,4-5,7-11H2,1-3H3/t15-,16-/m0/s1
• InChIKey: WHJGSABYDVTHDI-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-1-(1,4-dithiepan-6-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-{[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}-1-(1,4-dithiepan-6-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-1-(1,4-dithiepan-6-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4414473
• LogD (pH = 7.4): -0.7856114
• Log P: 0.7722252
• 摩尔折射率: 112.696 cm^3
• 极化性: 39.253464 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.46
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4