(4aS,8aR)-1-(carboxymethyl)-6-(1,3-thiazol-4-ylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 333264
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: [C@@]12([C@H](N(CC(=O)O)CCC2)CCN(C1)Cc1ncsc1)C(=O)O
• Canonical SMILES: OC(=O)CN1CCC[C@]2([C@H]1CCN(C2)Cc1cscn1)C(=O)O
• InChI: InChI=1S/C15H21N3O4S/c19-13(20)7-18-4-1-3-15(14(21)22)9-17(5-2-12(15)18)6-11-8-23-10-16-11/h8,10,12H,1-7,9H2,(H,19,20)(H,21,22)/t12-,15+/m1/s1
• InChIKey: WYCVKXCIXJEVFL-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(carboxymethyl)-6-(1,3-thiazol-4-ylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-1-(carboxymethyl)-6-(1,3-thiazol-4-ylmethyl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-1-(carboxymethyl)-6-(1,3-thiazol-4-ylmethyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1530637
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.959223
• LogD (pH = 7.4): -5.7231197
• Log P: -4.920731
• 摩尔折射率: 84.1685 cm^3
• 极化性: 32.94243 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 2
• Log P: 0.58
• LOG S: -4.24
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5