(3S,4S)-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 666688
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1)n1cccn1
• InChI: InChI=1S/C19H26N4O3/c1-25-16-3-4-17(23-6-2-5-20-23)15(11-16)12-21-13-18(19(24)14-21)22-7-9-26-10-8-22/h2-6,11,18-19,24H,7-10,12-14H2,1H3/t18-,19-/m0/s1
• InChIKey: XZKGCAPXJSUZNS-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9114273
• LogD (pH = 7.4): -0.14253952
• Log P: 0.90084106
• 摩尔折射率: 100.1829 cm^3
• 极化性: 39.397858 Å^3
• 极化表面积: 62.99 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: 7
• 质子供体: 1
• Log P: 1.92
• LOG S: -0.64
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4