(3R,4S)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 316869
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C16H17N5O2/c1-9-2-5-15(23-9)11-7-21(8-12(11)17)16(22)10-3-4-13-14(6-10)19-20-18-13/h2-6,11-12H,7-8,17H2,1H3,(H,18,19,20)/t11-,12-/m0/s1
• InChIKey: YSNNFXYXRWXDRD-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 8.095878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0816703
• LogD (pH = 7.4): -0.64813226
• Log P: -0.24932742
• 摩尔折射率: 85.2915 cm^3
• 极化性: 32.994415 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.02
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 2