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

• ChemBase编号: 487018
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: [C@@H]12[C@@](CCN(C(=O)CCOCC)C1)(CCN(C2)Cc1ccncc1)O
• Canonical SMILES: CCOCCC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1ccncc1)O
• InChI: InChI=1S/C19H29N3O3/c1-2-25-12-5-18(23)22-11-7-19(24)6-10-21(14-17(19)15-22)13-16-3-8-20-9-4-16/h3-4,8-9,17,24H,2,5-7,10-15H2,1H3/t17-,19-/m0/s1
• InChIKey: DKIDXKRRFGYHNL-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0826926
• LogD (pH = 7.4): -1.3082563
• Log P: -0.51370263
• 摩尔折射率: 96.8378 cm^3
• 极化性: 37.803173 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.45
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6