N-[(3R,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 352725
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1cc(n(n1)CCCN1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1)C
• InChI: InChI=1S/C16H28N4O2S/c1-12-9-13(2)20(17-12)8-4-7-19-10-15(14-5-6-14)16(11-19)18-23(3,21)22/h9,14-16,18H,4-8,10-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: ATFQERFLXUZDST-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.514792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0183606
• LogD (pH = 7.4): -1.3202363
• Log P: -0.15190345
• 摩尔折射率: 102.9121 cm^3
• 极化性: 36.235428 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.96
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6