N-[(3R,4S)-4-(5-methylfuran-2-yl)-1-(propan-2-yl)pyrrolidin-3-yl]morpholine-4-sulfonamide

• ChemBase编号: 742222
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](c2oc(cc2)C)CN(C1)C(C)C)N1CCOCC1
• Canonical SMILES: CC(N1C[C@@H]([C@H](C1)c1ccc(o1)C)NS(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H27N3O4S/c1-12(2)18-10-14(16-5-4-13(3)23-16)15(11-18)17-24(20,21)19-6-8-22-9-7-19/h4-5,12,14-15,17H,6-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: VDDKEYWBRRAJRF-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-(5-methylfuran-2-yl)-1-(propan-2-yl)pyrrolidin-3-yl]morpholine-4-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-isopropyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]morpholine-4-sulfonamide
• 别名: N-[(3R*,4S*)-1-isopropyl-4-(5-methyl-2-furyl)-3-pyrrolidinyl]-4-morpholinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.777412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.999376
• LogD (pH = 7.4): -0.30302563
• Log P: 0.17956038
• 摩尔折射率: 92.2045 cm^3
• 极化性: 36.86083 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.33
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3