1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(2H-1,3-benzodioxol-5-yloxy)ethan-1-one

• ChemBase编号: 511969
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CNCC2)O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N2O5/c20-16(10-22-13-1-2-14-15(7-13)24-11-23-14)19-6-4-17(21)3-5-18-8-12(17)9-19/h1-2,7,12,18,21H,3-6,8-11H2/t12-,17-/m0/s1
• InChIKey: VLUOONHHXOWFGK-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(2H-1,3-benzodioxol-5-yloxy)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-2-(2H-1,3-benzodioxol-5-yloxy)ethanone
• 别名: (4aS*,8aS*)-2-[(1,3-benzodioxol-5-yloxy)acetyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386763
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.870859
• LogD (pH = 7.4): -2.864014
• Log P: -0.68311334
• 摩尔折射率: 84.915 cm^3
• 极化性: 33.840294 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.97
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 3