N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 400345
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)CCn2nccc2)C1)C1CC1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C)CCn1cccn1
• InChI: InChI=1S/C16H26N4O3S/c1-24(22,23)10-9-19-11-14(13-3-4-13)15(12-19)18-16(21)5-8-20-7-2-6-17-20/h2,6-7,13-15H,3-5,8-12H2,1H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: VPAUOOSAHJRRHZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-(pyrazol-1-yl)propanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.16114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.460215
• LogD (pH = 7.4): -1.1861188
• Log P: -1.0734403
• 摩尔折射率: 102.8812 cm^3
• 极化性: 36.573917 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.58
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8