(4aS,8aR)-6-[(2-phenyl-1,3-thiazol-4-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 357998
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: [C@@]12(C(=O)O)CN(Cc3nc(sc3)c3ccccc3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c23-18(24)19-8-4-9-20-16(19)7-10-22(13-19)11-15-12-25-17(21-15)14-5-2-1-3-6-14/h1-3,5-6,12,16,20H,4,7-11,13H2,(H,23,24)/t16-,19+/m1/s1
• InChIKey: SDCOCUHAMGWQJT-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-phenyl-1,3-thiazol-4-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[(2-phenyl-1,3-thiazol-4-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(2-phenyl-1,3-thiazol-4-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1025655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.289005
• LogD (pH = 7.4): -0.10392773
• Log P: -0.030209659
• 摩尔折射率: 107.8908 cm^3
• 极化性: 38.896667 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 3.18
• LOG S: -6.59
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4