(3S,4S)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 451524
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)Cc1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O4/c1-21-4-6-23(7-5-21)16-13-22(14-17(16)24)12-15-10-19-20(11-18(15)25-2)27-9-3-8-26-19/h10-11,16-17,24H,3-9,12-14H2,1-2H3/t16-,17-/m0/s1
• InChIKey: JTADCULBJJXRDA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184799
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5928788
• LogD (pH = 7.4): -0.5929218
• Log P: 0.45373487
• 摩尔折射率: 104.6196 cm^3
• 极化性: 41.15385 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: -0.52
• LOG S: -0.5
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 4