N-[(3R,4S)-4-(5-methylfuran-2-yl)-1-(oxan-4-yl)pyrrolidin-3-yl]cyclopropanesulfonamide

• ChemBase编号: 418655
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](c2oc(cc2)C)CN(C1)C1CCOCC1)C1CC1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1NS(=O)(=O)C1CC1)C1CCOCC1
• InChI: InChI=1S/C17H26N2O4S/c1-12-2-5-17(23-12)15-10-19(13-6-8-22-9-7-13)11-16(15)18-24(20,21)14-3-4-14/h2,5,13-16,18H,3-4,6-11H2,1H3/t15-,16-/m0/s1
• InChIKey: HBYCLJCUSZPXPX-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-(5-methylfuran-2-yl)-1-(oxan-4-yl)pyrrolidin-3-yl]cyclopropanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-(5-methylfuran-2-yl)-1-(oxan-4-yl)pyrrolidin-3-yl]cyclopropanesulfonamide
• 别名: N-[(3R*,4S*)-4-(5-methyl-2-furyl)-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.004166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1902857
• LogD (pH = 7.4): -0.42555898
• Log P: 0.2441838
• 摩尔折射率: 91.3288 cm^3
• 极化性: 36.44735 Å^3
• 极化表面积: 71.78 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: 2.59
• LOG S: -2.99
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4