2-methanesulfonamido-N-[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 669404
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@H](CN(C1)Cc1oc(cc1)C)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)Cc1ccc(o1)C
• InChI: InChI=1S/C16H27N3O4S/c1-4-5-13-9-19(10-14-7-6-12(2)23-14)11-15(13)18-16(20)8-17-24(3,21)22/h6-7,13,15,17H,4-5,8-11H2,1-3H3,(H,18,20)/t13-,15-/m0/s1
• InChIKey: GXYXSWXJHPSUPO-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-methanesulfonamido-N-[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N~1~-{(3R*,4S*)-1-[(5-methyl-2-furyl)methyl]-4-propyl-3-pyrrolidinyl}-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• 摩尔折射率: 92.1244 cm^3
• 极化性: 36.588726 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.155289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7992349
• LogD (pH = 7.4): -1.0272893
• Log P: -0.198563

Provided by Chembridge

• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.48