N-[(3S,4R)-4-propyl-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 553386
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: N1(C(=O)c2ccncc2)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)c1ccncc1
• InChI: InChI=1S/C14H21N3O3S/c1-3-4-12-9-17(10-13(12)16-21(2,19)20)14(18)11-5-7-15-8-6-11/h5-8,12-13,16H,3-4,9-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: AZQNZMXZEJKNLF-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-isonicotinoyl-4-propyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.533002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11572264
• LogD (pH = 7.4): -0.11318899
• Log P: -0.11286982
• 摩尔折射率: 79.9525 cm^3
• 极化性: 31.627771 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.49
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4