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

• ChemBase编号: 432484
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1)C
• InChI: InChI=1S/C19H29N3O4S/c1-3-15-18(27-13(2)20-15)19(25)22-7-6-16(21-8-10-26-11-9-21)14(12-22)4-5-17(23)24/h14,16H,3-12H2,1-2H3,(H,23,24)/t14-,16+/m1/s1
• InChIKey: GECFBSGGMGIBJF-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9979432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.793192
• LogD (pH = 7.4): -1.9757835
• Log P: -1.7926372
• 摩尔折射率: 103.3908 cm^3
• 极化性: 39.778748 Å^3
• 极化表面积: 82.97 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: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.43
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6