N-[(3R,4S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide

• ChemBase编号: 452140
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1nc(on1)C)CCC)N1CCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCCC1)Cc1noc(n1)C
• InChI: InChI=1S/C15H27N5O3S/c1-3-6-13-9-19(11-15-16-12(2)23-17-15)10-14(13)18-24(21,22)20-7-4-5-8-20/h13-14,18H,3-11H2,1-2H3/t13-,14-/m0/s1
• InChIKey: LXWOHTXWWSFQNW-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• 别名: N-{(3R*,4S*)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-propyl-3-pyrrolidinyl}-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.488631
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40445516
• LogD (pH = 7.4): 0.7200528
• Log P: 0.7263702
• 摩尔折射率: 92.4569 cm^3
• 极化性: 36.27582 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.36
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5