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

• ChemBase编号: 710365
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)cc(oc1C)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C20H33N3O3/c1-14(2)19-9-18(15(3)26-19)20(25)23-11-16(17(12-23)13-24)10-22-7-5-21(4)6-8-22/h9,14,16-17,24H,5-8,10-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: NTALJTZOYICNEB-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.265333
• LogD (pH = 7.4): -0.5105719
• Log P: 0.5994671
• 摩尔折射率: 104.6591 cm^3
• 极化性: 39.722084 Å^3
• 极化表面积: 60.16 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: 0.32
• LOG S: -3.43
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5