1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 383034
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1C[C@@]2([C@H](NCCC2)CC1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H30N4O2/c1-14-11-15(2)22(20-14)9-3-5-17(24)21-10-6-16-18(12-21,13-23)7-4-8-19-16/h11,16,19,23H,3-10,12-13H2,1-2H3/t16-,18-/m1/s1
• InChIKey: DWIYBLNESSKUTM-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: [(4aS*,8aR*)-6-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5232449
• LogD (pH = 7.4): -2.623859
• Log P: -0.3181979
• 摩尔折射率: 105.417 cm^3
• 极化性: 36.504524 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.4
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5