(3R,4S)-4-(4-methoxyphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 600993
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H20N6O2/c1-27-13-8-6-12(7-9-13)16-10-25(11-17(16)20)19(26)15-5-3-2-4-14(15)18-21-23-24-22-18/h2-9,16-17H,10-11,20H2,1H3,(H,21,22,23,24)/t16-,17+/m1/s1
• InChIKey: GRRAGHCXBQMWHD-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-methoxyphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(4-methoxyphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-[2-(1H-tetrazol-5-yl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 4.1332464
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.40387484
• LogD (pH = 7.4): -0.3879067
• Log P: -0.38735926
• 摩尔折射率: 113.783 cm^3
• 极化性: 38.77929 Å^3
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.37
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 4