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

• ChemBase编号: 421306
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cscc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cscc1
• InChI: InChI=1S/C16H27N3OS/c1-17-3-5-18(6-4-17)9-15-10-19(11-16(15)12-20)8-14-2-7-21-13-14/h2,7,13,15-16,20H,3-6,8-12H2,1H3/t15-,16-/m1/s1
• InChIKey: PUSBXPSAELNBBB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(3-thienylmethyl)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): -5.190402
• LogD (pH = 7.4): -1.9875993
• Log P: 0.59645
• 摩尔折射率: 89.6274 cm^3
• 极化性: 34.813583 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: -0.28
• LOG S: -0.21
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5