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

• ChemBase编号: 589308
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: N1(C(=O)C2(C#N)CCOCC2)C[C@H](NS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)C1(C#N)CCOCC1
• InChI: InChI=1S/C15H25N3O4S/c1-3-4-12-9-18(10-13(12)17-23(2,20)21)14(19)15(11-16)5-7-22-8-6-15/h12-13,17H,3-10H2,1-2H3/t12-,13-/m0/s1
• InChIKey: VKGDNPBVHCRJRH-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(4-cyanooxane-4-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(4-cyanooxane-4-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(4-cyanotetrahydro-2H-pyran-4-yl)carbonyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.535351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52271384
• LogD (pH = 7.4): -0.5229919
• Log P: -0.52271026
• 摩尔折射率: 85.3871 cm^3
• 极化性: 34.059452 Å^3
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.22
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 4