(3S,4S)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 395555
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)Cc1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C18H27N3O4/c1-19-3-5-21(6-4-19)14-10-20(11-15(14)22)9-13-7-17-18(25-12-24-17)8-16(13)23-2/h7-8,14-15,22H,3-6,9-12H2,1-2H3/t14-,15-/m0/s1
• InChIKey: PPSMGFRFBXNKAE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184798
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5095854
• LogD (pH = 7.4): -0.527147
• Log P: 0.5038761
• 摩尔折射率: 94.5637 cm^3
• 极化性: 37.47407 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: -0.65
• LOG S: -0.18
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 4