3-[(3R,4S)-1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 637123
• 分子式: C20H32FN5O2
• 平均质量: 393.4987832
• 单一同位素质量: 393.25400351
• SMILES: n1c(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)ncc(c1N1CCCC1)F
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C20H32FN5O2/c21-17-14-22-20(23-19(17)25-6-1-2-7-25)26-8-5-18(16(15-26)4-3-11-27)24-9-12-28-13-10-24/h14,16,18,27H,1-13,15H2/t16-,18+/m1/s1
• InChIKey: YYWQVCHCQKHWIL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.34991598
• LogD (pH = 7.4): 1.4093235
• Log P: 1.8276541
• 摩尔折射率: 109.6691 cm^3
• 极化性: 40.642845 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.07
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6