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

• ChemBase编号: 379458
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C18H26N2O4/c1-23-15-4-3-13(16(10-15)24-2)9-17(21)20-8-6-18(22)5-7-19-11-14(18)12-20/h3-4,10,14,19,22H,5-9,11-12H2,1-2H3/t14-,18-/m0/s1
• InChIKey: KDOIQKRDKYNDEH-KSSFIOAISA-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-(2,4-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-2-(2,4-dimethoxyphenyl)ethanone
• 别名: (4aS*,8aS*)-2-[(2,4-dimethoxyphenyl)acetyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4919987
• LogD (pH = 7.4): -2.485154
• Log P: -0.3042531
• 摩尔折射率: 90.8343 cm^3
• 极化性: 35.687927 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.16
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4