(2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 708314
• 分子式: C21H23FN6O2
• 平均质量: 410.4447232
• 单一同位素质量: 410.18665223
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)C/C=C/c1occc1)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C/C=C/c1ccco1)n1cnnn1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN6O2/c22-17-7-5-16(6-8-17)9-10-23-21(29)20-13-18(28-15-24-25-26-28)14-27(20)11-1-3-19-4-2-12-30-19/h1-8,12,15,18,20H,9-11,13-14H2,(H,23,29)/b3-1+/t18-,20+/m1/s1
• InChIKey: AOAZMHQFMDXMDR-JHVDWUCWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.316098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0218205
• LogD (pH = 7.4): 1.9348627
• Log P: 1.9767028
• 摩尔折射率: 123.5752 cm^3
• 极化性: 41.410427 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.96
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8