(3R,4S)-4-(5-methylfuran-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 832821
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H23N5O2/c1-11-6-7-14(24-11)12-9-21(10-13(12)18)17(23)16-20-19-15-5-3-2-4-8-22(15)16/h6-7,12-13H,2-5,8-10,18H2,1H3/t12-,13-/m0/s1
• InChIKey: JCUHJVSXIMEEMU-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.663394
• LogD (pH = 7.4): -1.1930937
• Log P: 0.16206779
• 摩尔折射率: 91.3743 cm^3
• 极化性: 33.858772 Å^3
• 极化表面积: 90.18 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: 1
• Log P: 0.45
• LOG S: -1.99
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 2