(4aS,8aR)-6-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 628015
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [C@@]12(C(=O)O)CN(CC[C@H]1NCCC2)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C20H26N4O2/c25-19(26)20-8-1-9-21-18(20)7-12-23(15-20)13-16-3-5-17(6-4-16)14-24-11-2-10-22-24/h2-6,10-11,18,21H,1,7-9,12-15H2,(H,25,26)/t18-,20+/m1/s1
• InChIKey: MEFMTQIUDGULSU-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[4-(1H-pyrazol-1-ylmethyl)benzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9351232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1232548
• LogD (pH = 7.4): -1.3630278
• Log P: -0.7159542
• 摩尔折射率: 111.619 cm^3
• 极化性: 39.00725 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -5.32
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5