(3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine

• ChemBase编号: 537430
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(nc(nn1C(C)C)C1CCOCC1)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)c1nc(nn1C(C)C)C1CCOCC1)C
• InChI: InChI=1S/C15H27N5O/c1-10(2)20-15(13-8-12(16)9-19(13)3)17-14(18-20)11-4-6-21-7-5-11/h10-13H,4-9,16H2,1-3H3/t12-,13-/m0/s1
• InChIKey: AZPKYBNOERSPLT-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-5-[2-isopropyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-methylpyrrolidin-3-amine
• 别名: (3S,5S)-5-[1-isopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.490571
• LogD (pH = 7.4): -1.3143985
• Log P: 0.6840162
• 摩尔折射率: 94.8094 cm^3
• 极化性: 32.322334 Å^3
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -0.23
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 3