1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-cyclohexylpropan-1-one

• ChemBase编号: 682503
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1(C(=O)CCC2CCCCC2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CNCC2)O)CCC1CCCCC1
• InChI: InChI=1S/C17H30N2O2/c20-16(7-6-14-4-2-1-3-5-14)19-11-9-17(21)8-10-18-12-15(17)13-19/h14-15,18,21H,1-13H2/t15-,17-/m0/s1
• InChIKey: PNVNBEPBSZHVHB-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-cyclohexylpropan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-3-cyclohexylpropan-1-one
• 别名: (4aS*,8aS*)-2-(3-cyclohexylpropanoyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2643244
• LogD (pH = 7.4): -1.257479
• Log P: 0.923422
• 摩尔折射率: 83.5643 cm^3
• 极化性: 33.207626 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.32
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3