(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 645129
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1oc(cc1)CCC)O
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C17H29N3O2/c1-3-4-14-5-6-15(22-14)11-19-12-16(17(21)13-19)20-9-7-18(2)8-10-20/h5-6,16-17,21H,3-4,7-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: FTVNZRPYNQTGRX-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(5-propyl-2-furyl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.18469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.334857
• LogD (pH = 7.4): -0.04253609
• Log P: 1.2652129
• 摩尔折射率: 88.9992 cm^3
• 极化性: 34.79355 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -0.66
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 5