(3S,5S)-5-[1-(2,3-dihydro-1H-inden-5-yl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1-methylpyrrolidin-3-amine

• ChemBase编号: 456350
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(nn1c1cc2c(cc1)CCC2)c1occc1)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)c1nc(nn1c1ccc2c(c1)CCC2)c1ccco1)C
• InChI: InChI=1S/C20H23N5O/c1-24-12-15(21)11-17(24)20-22-19(18-6-3-9-26-18)23-25(20)16-8-7-13-4-2-5-14(13)10-16/h3,6-10,15,17H,2,4-5,11-12,21H2,1H3/t15-,17-/m0/s1
• InChIKey: PSUGCPSHTLSMHB-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-[1-(2,3-dihydro-1H-inden-5-yl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1-methylpyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-5-[2-(2,3-dihydro-1H-inden-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-methylpyrrolidin-3-amine
• 别名: (3S,5S)-5-[1-(2,3-dihydro-1H-inden-5-yl)-3-(2-furyl)-1H-1,2,4-triazol-5-yl]-1-methylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.099295095
• LogD (pH = 7.4): 1.1194669
• Log P: 3.1194158
• 摩尔折射率: 112.4084 cm^3
• 极化性: 39.858627 Å^3
• 极化表面积: 73.11 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: 3.13
• LOG S: -3.41
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 3