[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 543235
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C20H31N3O2S/c1-21-6-8-22(9-7-21)11-16-12-23(13-17(16)14-24)20(25)19-10-15-4-2-3-5-18(15)26-19/h10,16-17,24H,2-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: FHUDCAJVJNBUPG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1897854
• LogD (pH = 7.4): 0.565895
• Log P: 1.6701787
• 摩尔折射率: 107.1609 cm^3
• 极化性: 40.783604 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.58
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4