5-tert-butyl-4-{[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 606382
• 分子式: C18H31N3O4S
• 平均质量: 385.52144
• 单一同位素质量: 385.20352749
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cc(oc1C(C)(C)C)C(=O)N)C
• InChI: InChI=1S/C18H31N3O4S/c1-11(2)13-9-21(10-14(13)20-26(6,23)24)8-12-7-15(17(19)22)25-16(12)18(3,4)5/h7,11,13-14,20H,8-10H2,1-6H3,(H2,19,22)/t13-,14+/m0/s1
• InChIKey: YSEZIROSWSIJLM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[(3R,4S)-3-isopropyl-4-methanesulfonamidopyrrolidin-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-({(3R*,4S*)-3-isopropyl-4-[(methylsulfonyl)amino]pyrrolidin-1-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 10.458474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2409967
• LogD (pH = 7.4): 0.4697507
• Log P: 0.9666017
• 摩尔折射率: 101.7406 cm^3
• 极化性: 40.047916 Å^3
• 极化表面积: 105.64 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: 1.47
• LOG S: -3.27
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 6