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

• ChemBase编号: 423911
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C(=O)c2c(ccs2)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1sccc1C
• InChI: InChI=1S/C17H27N3O2S/c1-13-3-8-23-16(13)17(22)20-10-14(15(11-20)12-21)9-19-6-4-18(2)5-7-19/h3,8,14-15,21H,4-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: LFVNGQNMXCNFKZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-[(3-methyl-2-thienyl)carbonyl]-3-pyrrolidinyl}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): -2.2627175
• LogD (pH = 7.4): -0.50734997
• Log P: 0.59890646
• 摩尔折射率: 94.7818 cm^3
• 极化性: 36.07226 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: -0.5
• LOG S: -2.54
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4