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

• ChemBase编号: 491127
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1cc(n2nccc2)ccc1C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1cc(ccc1C)n1cccn1
• InChI: InChI=1S/C17H22N4O2S/c1-12-3-6-14(21-8-2-7-19-21)9-17(12)24(22,23)20-10-15(13-4-5-13)16(18)11-20/h2-3,6-9,13,15-16H,4-5,10-11,18H2,1H3/t15-,16+/m1/s1
• InChIKey: IZRDVQLLBHUZBQ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4513248
• LogD (pH = 7.4): -0.42441335
• Log P: 1.5242721
• 摩尔折射率: 93.6924 cm^3
• 极化性: 37.402645 Å^3
• 极化表面积: 81.22 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: 1
• Log P: 2.0
• LOG S: -2.43
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 3