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

• ChemBase编号: 696707
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: [C@@]12([C@H](N(Cc3cscc3)CCC2)CCN(C1)c1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN([C@@H]2CCN(C1)c1ncccn1)Cc1cscc1
• InChI: InChI=1S/C18H22N4O2S/c23-16(24)18-5-1-8-21(11-14-4-10-25-12-14)15(18)3-9-22(13-18)17-19-6-2-7-20-17/h2,4,6-7,10,12,15H,1,3,5,8-9,11,13H2,(H,23,24)/t15-,18+/m1/s1
• InChIKey: KRAZOXIWLXVGNG-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7756422
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23323429
• LogD (pH = 7.4): -0.23163106
• Log P: -0.22851233
• 摩尔折射率: 97.6123 cm^3
• 极化性: 36.948246 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.43
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4