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

• ChemBase编号: 421862
• 分子式: C18H28N4O4S
• 平均质量: 396.50432
• 单一同位素质量: 396.1831264
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1)N
• InChI: InChI=1S/C18H28N4O4S/c1-2-13-16(27-18(19)20-13)17(25)22-6-5-14(21-7-9-26-10-8-21)12(11-22)3-4-15(23)24/h12,14H,2-11H2,1H3,(H2,19,20)(H,23,24)/t12-,14+/m1/s1
• InChIKey: PTISMTRLTHRFIH-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.155399
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0654538
• LogD (pH = 7.4): -2.2356195
• Log P: -2.0607767
• 摩尔折射率: 103.1238 cm^3
• 极化性: 39.18265 Å^3
• 极化表面积: 108.99 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: 2
• Log P: -0.68
• LOG S: -2.82
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 6