N-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 437005
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cc2onc(c2)C)C1)C(C)C)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H23N3O4S/c1-9(2)12-7-17(8-13(12)16-22(4,19)20)14(18)6-11-5-10(3)15-21-11/h5,9,12-13,16H,6-8H2,1-4H3/t12-,13+/m0/s1
• InChIKey: RVSVQUPMELKHDQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(3-methyl-5-isoxazolyl)acetyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.402423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6566745
• LogD (pH = 7.4): -0.6570474
• Log P: -0.6566649
• 摩尔折射率: 82.0194 cm^3
• 极化性: 32.387764 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.96
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4