(3S,4S)-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 698153
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1ccc(c2oc(cc2)C)cc1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C21H29N3O2/c1-16-3-8-21(26-16)18-6-4-17(5-7-18)13-23-14-19(20(25)15-23)24-11-9-22(2)10-12-24/h3-8,19-20,25H,9-15H2,1-2H3/t19-,20-/m0/s1
• InChIKey: RZZRKWCSULTTCU-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[4-(5-methyl-2-furyl)benzyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0378206
• LogD (pH = 7.4): 0.19415344
• Log P: 1.9453472
• 摩尔折射率: 105.0104 cm^3
• 极化性: 42.093903 Å^3
• 极化表面积: 43.09 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.72
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 4