(3R,4S)-4-cyclopropyl-1-{[2-methyl-5-(3-methyl-1H-pyrazol-5-yl)thiophen-3-yl]sulfonyl}pyrrolidin-3-amine

• ChemBase编号: 417852
• 分子式: C16H22N4O2S2
• 平均质量: 366.50148
• 单一同位素质量: 366.11841796
• SMILES: S(=O)(=O)(c1cc(c2[nH]nc(c2)C)sc1C)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1n[nH]c(c1)c1sc(c(c1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C16H22N4O2S2/c1-9-5-14(19-18-9)15-6-16(10(2)23-15)24(21,22)20-7-12(11-3-4-11)13(17)8-20/h5-6,11-13H,3-4,7-8,17H2,1-2H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: UXGHMRWJCXDMBD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{[2-methyl-5-(3-methyl-1H-pyrazol-5-yl)thiophen-3-yl]sulfonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[2-methyl-5-(5-methyl-2H-pyrazol-3-yl)thiophen-3-ylsulfonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[2-methyl-5-(3-methyl-1H-pyrazol-5-yl)-3-thienyl]sulfonyl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 13.125108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6253053
• LogD (pH = 7.4): -0.5978691
• Log P: 1.3508217
• 摩尔折射率: 95.5283 cm^3
• 极化性: 38.530823 Å^3
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.9
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 3