N-[(3R,4S)-4-cyclopropyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase编号: 841964
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: n1c(noc1C)CN1C[C@@H]([C@@H](NC(=O)CCS(=O)(=O)C)C1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1noc(n1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C15H24N4O4S/c1-10-16-14(18-23-10)9-19-7-12(11-3-4-11)13(8-19)17-15(20)5-6-24(2,21)22/h11-13H,3-9H2,1-2H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: CKQRSHDCWNGSGP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-pyrrolidinyl}-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.709039
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0333462
• LogD (pH = 7.4): -0.9670012
• Log P: -0.96608627
• 摩尔折射率: 89.4825 cm^3
• 极化性: 34.875465 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.26
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7