1-{3-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 336438
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: N1(C(=O)CCN2C(=O)CCC2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CNCC2)O)CCN1CCCC1=O
• InChI: InChI=1S/C15H25N3O3/c19-13-2-1-7-17(13)8-3-14(20)18-9-5-15(21)4-6-16-10-12(15)11-18/h12,16,21H,1-11H2/t12-,15-/m0/s1
• InChIKey: SIWITDMFYXLZJC-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 1-{3-[(4aS*,8aS*)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.389547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.428588
• LogD (pH = 7.4): -4.421743
• Log P: -2.2408419
• 摩尔折射率: 78.4809 cm^3
• 极化性: 30.773932 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: -1.12
• LOG S: -1.71
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3