[(3R,4R)-4-(azepan-1-ylmethyl)-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 655008
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: N1(C(=O)c2cnc(nc2)SC)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C18H28N4O2S/c1-25-18-19-8-14(9-20-18)17(24)22-11-15(16(12-22)13-23)10-21-6-4-2-3-5-7-21/h8-9,15-16,23H,2-7,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: ADKSUQQFPZAORA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-(azepan-1-ylmethyl)-1-{[2-(methylthio)pyrimidin-5-yl]carbonyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4215968
• LogD (pH = 7.4): -1.2907876
• Log P: 1.0039117
• 摩尔折射率: 102.9128 cm^3
• 极化性: 39.092823 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.33
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5