N-[(3R,4S)-1-(1-cyclopropanecarbonylpiperidin-4-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 560182
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: S(=O)(=O)(N[C@H]1CN(C[C@@H]1CCC)C1CCN(C(=O)C2CC2)CC1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C17H31N3O3S/c1-3-4-14-11-20(12-16(14)18-24(2,22)23)15-7-9-19(10-8-15)17(21)13-5-6-13/h13-16,18H,3-12H2,1-2H3/t14-,16-/m0/s1
• InChIKey: PQTUSIXOZSRPEC-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1-cyclopropanecarbonylpiperidin-4-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(1-cyclopropanecarbonylpiperidin-4-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[1-(cyclopropylcarbonyl)-4-piperidinyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.621069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8896847
• LogD (pH = 7.4): -1.1585523
• Log P: 0.057230514
• 摩尔折射率: 94.2892 cm^3
• 极化性: 37.92714 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.81
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5