(2S,4R)-1-(furan-3-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 341370
• 分子式: C19H19F3N6O2
• 平均质量: 420.3883696
• 单一同位素质量: 420.15215854
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCc1cc(C(F)(F)F)ccc1)Cc1cocc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cocc1)n1cnnn1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N6O2/c20-19(21,22)15-3-1-2-13(6-15)8-23-18(29)17-7-16(28-12-24-25-26-28)10-27(17)9-14-4-5-30-11-14/h1-6,11-12,16-17H,7-10H2,(H,23,29)/t16-,17+/m1/s1
• InChIKey: SKZYIVZXUFHOGS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(furan-3-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(furan-3-ylmethyl)-4-(1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-furylmethyl)-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.49
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.85785955
• LogD (pH = 7.4): 1.8423451
• Log P: 1.8932713
• 摩尔折射率: 114.3814 cm^3
• 极化性: 37.55743 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.21708
• 质子受体: 5