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

• ChemBase编号: 441392
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CC2CCC2)C[C@H]2[C@@](CC1)(CCN(C2)Cc1ncccc1)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)Cc1ccccn1)O)CC1CCC1
• InChI: InChI=1S/C20H29N3O2/c24-19(12-16-4-3-5-16)23-11-8-20(25)7-10-22(13-17(20)14-23)15-18-6-1-2-9-21-18/h1-2,6,9,16-17,25H,3-5,7-8,10-15H2/t17-,20-/m0/s1
• InChIKey: YGMOWWNWFNRULN-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2027849
• LogD (pH = 7.4): 0.32244945
• Log P: 0.56103647
• 摩尔折射率: 96.9895 cm^3
• 极化性: 38.218002 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -0.9
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4