[(3R,4S)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 676974
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc2c(cc1C)OCCO2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C21H33N3O3/c1-16-9-20-21(27-8-7-26-20)10-17(16)11-24-13-18(19(14-24)15-25)12-23-5-3-22(2)4-6-23/h9-10,18-19,25H,3-8,11-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: CTLHPHFELGBGEP-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.8896637
• LogD (pH = 7.4): -1.642868
• Log P: 0.84256196
• 摩尔折射率: 108.5202 cm^3
• 极化性: 42.236347 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -1.08
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5