(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-amine

• ChemBase编号: 562330
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(c1c(n(nc1C)c1ccccc1)C)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-12-18(13(2)22(20-12)15-6-4-3-5-7-15)25(23,24)21-10-16(14-8-9-14)17(19)11-21/h3-7,14,16-17H,8-11,19H2,1-2H3/t16-,17+/m1/s1
• InChIKey: JPAUAWMFTQQDDV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(3,5-dimethyl-1-phenylpyrazol-4-ylsulfonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)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): -1.6338106
• LogD (pH = 7.4): -0.60690284
• Log P: 1.3417822
• 摩尔折射率: 98.3924 cm^3
• 极化性: 39.17178 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: 2.86
• LOG S: -3.26
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 3