(3S,4S)-1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 846583
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C18H29N7O/c1-14-8-16(15(2)25(14)24-12-19-20-13-24)9-22-10-17(18(26)11-22)23-6-4-21(3)5-7-23/h8,12-13,17-18,26H,4-7,9-11H2,1-3H3/t17-,18-/m0/s1
• InChIKey: SAZZCFUHNBIJQW-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184829
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.3106003
• LogD (pH = 7.4): -3.0713286
• Log P: -1.485763
• 摩尔折射率: 107.8422 cm^3
• 极化性: 39.23149 Å^3
• 极化表面积: 65.59 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: -0.86
• LOG S: -1.39
• 极化表面积: 65.59 Å^2
• 可自由旋转的化学键: 4