N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase编号: 326696
• 分子式: C16H28N2O3S
• 平均质量: 328.47012
• 单一同位素质量: 328.18206377
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CC1CCC1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)CC1CCC1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H28N2O3S/c1-22(20,21)8-7-16(19)17-15-11-18(9-12-3-2-4-12)10-14(15)13-5-6-13/h12-15H,2-11H2,1H3,(H,17,19)/t14-,15+/m1/s1
• InChIKey: SYJUJMJFFLWUJE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-cyclopropyl-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.448877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.813463
• LogD (pH = 7.4): -1.042915
• Log P: -0.07787529
• 摩尔折射率: 86.8454 cm^3
• 极化性: 34.942955 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.12
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7