(3S,4S)-4-(morpholin-4-yl)-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 321282
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(c2c3c(ncn2)CNCC3)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C15H23N5O2/c21-14-9-20(8-13(14)19-3-5-22-6-4-19)15-11-1-2-16-7-12(11)17-10-18-15/h10,13-14,16,21H,1-9H2/t13-,14-/m0/s1
• InChIKey: KDEORYZOSKUSJZ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-morpholin-4-yl-1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.167896
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5550385
• LogD (pH = 7.4): -1.1016792
• Log P: -0.5100027
• 摩尔折射率: 84.2571 cm^3
• 极化性: 32.05375 Å^3
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.51
• LOG S: 0.52
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 2