[(3R,4S)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 345769
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C20H31N3O4/c1-21-3-5-22(6-4-21)10-16-11-23(12-17(16)13-24)9-15-7-18(25-2)20-19(8-15)26-14-27-20/h7-8,16-17,24H,3-6,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: MJAHUSUBIPJHKM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.0960207
• LogD (pH = 7.4): -1.7253345
• Log P: 0.28157023
• 摩尔折射率: 104.7517 cm^3
• 极化性: 41.153294 Å^3
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.0
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 6