3-methanesulfonyl-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 353678
• 分子式: C16H30N2O4S
• 平均质量: 346.4854
• 单一同位素质量: 346.19262845
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCS(=O)(=O)C)C(C)C)C1CCOCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCS(=O)(=O)C)C1CCOCC1)C
• InChI: InChI=1S/C16H30N2O4S/c1-12(2)14-10-18(13-4-7-22-8-5-13)11-15(14)17-16(19)6-9-23(3,20)21/h12-15H,4-11H2,1-3H3,(H,17,19)/t14-,15+/m1/s1
• InChIKey: WFQKBCURWMJZDC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonyl-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.447645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.570781
• LogD (pH = 7.4): -1.7977556
• Log P: -0.8781092
• 摩尔折射率: 90.5801 cm^3
• 极化性: 36.380962 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.02
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6