N-[(3S,4R)-1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 507352
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)CCn2c(=O)cccc2C)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C17H27N3O4S/c1-12(2)14-10-19(11-15(14)18-25(4,23)24)16(21)8-9-20-13(3)6-5-7-17(20)22/h5-7,12,14-15,18H,8-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: JSTLRVUUKSMCBM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]pyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.402518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5259739
• LogD (pH = 7.4): -0.5263513
• Log P: -0.52596897
• 摩尔折射率: 98.2879 cm^3
• 极化性: 37.883564 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: 0.52
• LOG S: -2.34
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 5