(3S,4S)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 504942
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [C@H]1([C@H](CN(C1)Cc1cnc(nc1)c1cc(ccc1)C)O)N1CCOCC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c1-15-3-2-4-17(9-15)20-21-10-16(11-22-20)12-23-13-18(19(25)14-23)24-5-7-26-8-6-24/h2-4,9-11,18-19,25H,5-8,12-14H2,1H3/t18-,19-/m0/s1
• InChIKey: FDZAGVDLNOSQMM-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.18468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6023727
• LogD (pH = 7.4): 1.1618448
• Log P: 1.7940762
• 摩尔折射率: 112.4746 cm^3
• 极化性: 40.058735 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.49
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4