4-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-5-tert-butylfuran-2-carboxamide

• ChemBase编号: 325524
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C17H27N3O2/c1-17(2,3)15-11(6-14(22-15)16(19)21)7-20-8-12(10-4-5-10)13(18)9-20/h6,10,12-13H,4-5,7-9,18H2,1-3H3,(H2,19,21)/t12-,13+/m1/s1
• InChIKey: DUXIYNANOAHQBW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-5-tert-butylfuran-2-carboxamide
• IUPAC传统名: 4-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-5-tert-butylfuran-2-carboxamide
• 别名: 4-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]methyl}-5-tert-butyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7263184
• LogD (pH = 7.4): -1.0439166
• Log P: 1.1889904
• 摩尔折射率: 86.8936 cm^3
• 极化性: 33.646194 Å^3
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.5
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 5