[(3R,4S)-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 405399
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H28N4O2/c25-15-19-14-23(13-18(19)12-22-7-9-26-10-8-22)11-17-1-3-20(4-2-17)24-6-5-21-16-24/h1-6,16,18-19,25H,7-15H2/t18-,19-/m1/s1
• InChIKey: PCWKWAFKQCFNEP-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[4-(imidazol-1-yl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[4-(1H-imidazol-1-yl)benzyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.05894
• LogD (pH = 7.4): -1.6868193
• Log P: 0.5135525
• 摩尔折射率: 113.4944 cm^3
• 极化性: 40.57812 Å^3
• 极化表面积: 53.76 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: 0.08
• LOG S: -0.86
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6