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

• ChemBase编号: 392660
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1oc(C(=O)NC)cc1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)Cc1ccc(o1)C(=O)NC
• InChI: InChI=1S/C15H25N3O4S/c1-4-5-11-8-18(10-13(11)17-23(3,20)21)9-12-6-7-14(22-12)15(19)16-2/h6-7,11,13,17H,4-5,8-10H2,1-3H3,(H,16,19)/t11-,13-/m0/s1
• InChIKey: SPCAZELWQIZGGI-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.584065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8056701
• LogD (pH = 7.4): -0.37560868
• Log P: -0.19722892
• 摩尔折射率: 88.0238 cm^3
• 极化性: 34.62877 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.18
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6