[(3R,4S)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 486116
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: c1(c(sc2c1cccc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C21H31N3OS/c1-16-20(19-5-3-4-6-21(19)26-16)14-24-12-17(18(13-24)15-25)11-23-9-7-22(2)8-10-23/h3-6,17-18,25H,7-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: NIYDIJGOFGIWNU-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6694062
• LogD (pH = 7.4): -1.108809
• Log P: 2.3378937
• 摩尔折射率: 110.918 cm^3
• 极化性: 44.119343 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.19
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5