1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 518010
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)Cc2ccc(n3nnnc3)cc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H22N6O2/c1-28-17-8-4-15(5-9-17)18-11-25(12-19(18)21)20(27)10-14-2-6-16(7-3-14)26-13-22-23-24-26/h2-9,13,18-19H,10-12,21H2,1H3/t18-,19+/m1/s1
• InChIKey: QYELDHUQCMNUHV-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0127227
• LogD (pH = 7.4): -0.7088326
• Log P: 0.89550227
• 摩尔折射率: 107.4071 cm^3
• 极化性: 40.82143 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: 1.24
• LOG S: -3.02
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 5