4-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-1-(4-fluorophenyl)butan-1-one

• ChemBase编号: 729980
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: [C@@]12([C@H](NCCC2)CCN(C1)CCCC(=O)c1ccc(cc1)F)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)CCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c20-16-6-4-15(5-7-16)17(24)3-1-11-22-12-8-18-19(13-22,14-23)9-2-10-21-18/h4-7,18,21,23H,1-3,8-14H2/t18-,19-/m1/s1
• InChIKey: ZSLMKODVSZJSJV-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-1-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 4-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-1-(4-fluorophenyl)butan-1-one
• 别名: 1-(4-fluorophenyl)-4-[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]-1-butanone

理论计算性质

JChem

• Acid pKa: 15.0059595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2117593
• LogD (pH = 7.4): -1.1352192
• Log P: 1.3964657
• 摩尔折射率: 93.1204 cm^3
• 极化性: 36.190334 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.08
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6