[(3R,4R)-1-[(5-methylfuran-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 709990
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1oc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C17H29N3O2/c1-14-3-4-17(22-14)12-20-10-15(16(11-20)13-21)9-19-7-5-18(2)6-8-19/h3-4,15-16,21H,5-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: CKNGWWDJOOHNSJ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.646507
• LogD (pH = 7.4): -2.3747118
• Log P: 0.075816005
• 摩尔折射率: 90.0622 cm^3
• 极化性: 34.794292 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: -0.34
• LOG S: -0.14
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 5