N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 676832
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCn1c(=O)cccc1)C1CC1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C)CCn1ccccc1=O
• InChI: InChI=1S/C16H23N3O4S/c1-24(22,23)19-10-13(12-5-6-12)14(11-19)17-15(20)7-9-18-8-3-2-4-16(18)21/h2-4,8,12-14H,5-7,9-11H2,1H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: BQPLLRXUPCDOQA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-(2-oxopyridin-1-yl)propanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-3-(2-oxo-1(2H)-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.212562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1917677
• LogD (pH = 7.4): -1.1917676
• Log P: -1.1917676
• 摩尔折射率: 90.6666 cm^3
• 极化性: 35.338055 Å^3
• 极化表面积: 86.79 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: -0.58
• LOG S: -2.59
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 5