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

• ChemBase编号: 684255
• 分子式: C21H35N3OS
• 平均质量: 377.5871
• 单一同位素质量: 377.25008376
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1sc(cc1)C1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C21H35N3OS/c1-22-8-10-23(11-9-22)12-18-13-24(14-19(18)16-25)15-20-6-7-21(26-20)17-4-2-3-5-17/h6-7,17-19,25H,2-5,8-16H2,1H3/t18-,19-/m1/s1
• InChIKey: PBPCHTGJKKLODE-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-cyclopentylthiophen-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-cyclopentylthiophen-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(5-cyclopentyl-2-thienyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3587441
• LogD (pH = 7.4): -0.31414974
• Log P: 2.5317495
• 摩尔折射率: 110.8632 cm^3
• 极化性: 43.217716 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.37
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6