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

• ChemBase编号: 534180
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CNCC2)O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H25N3O3/c23-17(21-10-7-19(25)6-8-20-11-15(19)13-21)5-9-22-12-14-3-1-2-4-16(14)18(22)24/h1-4,15,20,25H,5-13H2/t15-,19-/m0/s1
• InChIKey: HSLPTAKHLRLPFY-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.338871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.050189
• LogD (pH = 7.4): -3.043344
• Log P: -0.8624431
• 摩尔折射率: 94.8107 cm^3
• 极化性: 36.43841 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: -0.49
• LOG S: -2.6
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3