[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 824937
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C21H30N4OS/c1-23-7-9-24(10-8-23)12-18-13-25(14-19(18)16-26)15-20-11-22-21(27-20)17-5-3-2-4-6-17/h2-6,11,18-19,26H,7-10,12-16H2,1H3/t18-,19-/m1/s1
• InChIKey: CYYKTQPIAAWDMG-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-phenyl-1,3-thiazol-5-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): -4.0871987
• LogD (pH = 7.4): -0.80945945
• Log P: 1.6320105
• 摩尔折射率: 122.6157 cm^3
• 极化性: 44.225822 Å^3
• 极化表面积: 42.84 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: 1.06
• LOG S: -1.92
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6