1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one

• ChemBase编号: 634533
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)COc1cc(n2nnnc2)ccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H20N6O2/c20-18-11-24(10-17(18)14-5-2-1-3-6-14)19(26)12-27-16-8-4-7-15(9-16)25-13-21-22-23-25/h1-9,13,17-18H,10-12,20H2/t17-,18+/m1/s1
• InChIKey: JJBIANPFXFXMHJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
• 别名: (3R*,4S*)-4-phenyl-1-{[3-(1H-tetrazol-1-yl)phenoxy]acetyl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 16.56598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1660802
• LogD (pH = 7.4): -0.84500664
• Log P: 0.7357373
• 摩尔折射率: 102.1841 cm^3
• 极化性: 38.98619 Å^3
• 极化表面积: 99.16 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: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.68
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 5