3-[(3R,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 786821
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: c1(sc(nc1CC)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: CCc1nc(sc1CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1)C
• InChI: InChI=1S/C19H31N3O3S/c1-3-16-18(26-14(2)20-16)13-21-7-6-17(22-8-10-25-11-9-22)15(12-21)4-5-19(23)24/h15,17H,3-13H2,1-2H3,(H,23,24)/t15-,17+/m1/s1
• InChIKey: BOMIMADBFBXLKG-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1208363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.108429
• LogD (pH = 7.4): -1.2499797
• Log P: -1.2350419
• 摩尔折射率: 103.0617 cm^3
• 极化性: 40.230312 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -5.21
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7