3-[(3R,4S)-1-(5-cyano-4,6-dimethylpyridin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 549896
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)nc(c(c(c1)C)C#N)C
• Canonical SMILES: N#Cc1c(C)cc(nc1C)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-14-11-19(22-15(2)17(14)12-21)24-6-5-18(23-7-9-27-10-8-23)16(13-24)3-4-20(25)26/h11,16,18H,3-10,13H2,1-2H3,(H,25,26)/t16-,18+/m1/s1
• InChIKey: ISGOHWRRJFBCGW-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-cyano-4,6-dimethylpyridin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(5-cyano-4,6-dimethylpyridin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(5-cyano-4,6-dimethylpyridin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5833857
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.91999406
• LogD (pH = 7.4): -1.0361662
• Log P: -0.90355724
• 摩尔折射率: 103.8069 cm^3
• 极化性: 39.325306 Å^3
• 极化表面积: 89.69 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.66
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5