3-[(3R,4S)-1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 792172
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)c2c(nc(n1)C)CCC2
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nc(C)nc2c1CCC2
• InChI: InChI=1S/C20H32N4O2/c1-15-21-18-6-2-5-17(18)20(22-15)24-8-7-19(16(14-24)4-3-11-25)23-9-12-26-13-10-23/h16,19,25H,2-14H2,1H3/t16-,19+/m1/s1
• InChIKey: PHBISDARQISCER-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2631248
• LogD (pH = 7.4): 1.3781804
• Log P: 1.919567
• 摩尔折射率: 104.6189 cm^3
• 极化性: 39.563213 Å^3
• 极化表面积: 61.72 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: 0.91
• LOG S: -1.6
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5