(4aS,8aR)-6-(pyrimidin-2-yl)-1-(1,3-thiazol-4-ylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 703328
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: [C@@]12([C@H](N(Cc3ncsc3)CCC2)CCN(C1)c1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN([C@@H]2CCN(C1)c1ncccn1)Cc1cscn1
• InChI: InChI=1S/C17H21N5O2S/c23-15(24)17-4-1-7-21(9-13-10-25-12-20-13)14(17)3-8-22(11-17)16-18-5-2-6-19-16/h2,5-6,10,12,14H,1,3-4,7-9,11H2,(H,23,24)/t14-,17+/m1/s1
• InChIKey: YIHHQLAMCWPCTR-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7006543
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2442648
• LogD (pH = 7.4): -1.3863174
• Log P: -1.2461761
• 摩尔折射率: 95.1927 cm^3
• 极化性: 36.104195 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.19
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4