2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 729454
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: N1(c2c(C(=O)N(C)C)cccn2)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C16H26N4O3S/c1-5-7-12-10-20(11-14(12)18-24(4,22)23)15-13(8-6-9-17-15)16(21)19(2)3/h6,8-9,12,14,18H,5,7,10-11H2,1-4H3/t12-,14-/m1/s1
• InChIKey: RCVAVPRAEAWWIW-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: N,N-dimethyl-2-{(3S*,4R*)-3-[(methylsulfonyl)amino]-4-propyl-1-pyrrolidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 10.486556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45096812
• LogD (pH = 7.4): 0.5872387
• Log P: 0.58963156
• 摩尔折射率: 94.6946 cm^3
• 极化性: 36.45012 Å^3
• 极化表面积: 82.61 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: -0.38
• LOG S: -2.77
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5