[(3R,4S)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 441328
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C22H35N3O2/c1-23-6-8-24(9-7-23)13-20-14-25(15-21(20)16-26)12-19-10-17-4-3-5-18(17)11-22(19)27-2/h10-11,20-21,26H,3-9,12-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: WJMVXFRJSGNREQ-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-[(6-methoxy-2,3-dihydro-1H-inden-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.045128
• LogD (pH = 7.4): -0.77652586
• Log P: 1.6660223
• 摩尔折射率: 111.866 cm^3
• 极化性: 43.329723 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.84
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6