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

• ChemBase编号: 448253
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c2c(ccc1OCC)cccc2)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CCOc1ccc2c(c1CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-3-27-22-9-8-17-6-4-5-7-18(17)19(22)14-24-15-20(21(26)16-24)25-12-10-23(2)11-13-25/h4-9,20-21,26H,3,10-16H2,1-2H3/t20-,21-/m0/s1
• InChIKey: OMARWXRUXCLHSX-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-ethoxynaphthalen-1-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-ethoxynaphthalen-1-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2-ethoxy-1-naphthyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7666085
• LogD (pH = 7.4): 0.46155277
• Log P: 2.2269273
• 摩尔折射率: 109.9956 cm^3
• 极化性: 44.39435 Å^3
• 极化表面积: 39.18 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: 1.25
• LOG S: -1.95
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5