N-[(3R,4S)-1-[2-(methylamino)pyridine-3-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 754172
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: N1(C(=O)c2c(nccc2)NC)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)c1cccnc1NC
• InChI: InChI=1S/C15H24N4O3S/c1-4-6-11-9-19(10-13(11)18-23(3,21)22)15(20)12-7-5-8-17-14(12)16-2/h5,7-8,11,13,18H,4,6,9-10H2,1-3H3,(H,16,17)/t11-,13-/m0/s1
• InChIKey: HBDLYZILTFNKOT-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5329895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38744637
• LogD (pH = 7.4): 0.6004783
• Log P: 0.6043658
• 摩尔折射率: 90.4598 cm^3
• 极化性: 34.618847 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 1.22
• LOG S: -2.72
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5