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

• ChemBase编号: 658136
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C18H20N6O2/c1-12-2-7-17(26-12)15-9-23(10-16(15)19)18(25)14-5-3-13(4-6-14)8-24-11-20-21-22-24/h2-7,11,15-16H,8-10,19H2,1H3/t15-,16-/m0/s1
• InChIKey: OZEYXPJZKCKGBB-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.32091
• LogD (pH = 7.4): -0.8507084
• Log P: 0.5045025
• 摩尔折射率: 109.3806 cm^3
• 极化性: 36.00102 Å^3
• 极化表面积: 103.07 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: 1
• Log P: 0.22
• LOG S: -3.27
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 4