1-[(4aR,8aR)-7-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 474179
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cnc(nc1)N(C)C)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cnc(nc1)N(C)C)O
• InChI: InChI=1S/C18H29N5O3/c1-21(2)17-19-8-14(9-20-17)10-22-6-4-18(25)5-7-23(12-15(18)11-22)16(24)13-26-3/h8-9,15,25H,4-7,10-13H2,1-3H3/t15-,18-/m1/s1
• InChIKey: AZVZLWIKUGMTJO-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.083395
• LogD (pH = 7.4): -1.4199765
• Log P: -1.0265313
• 摩尔折射率: 100.5856 cm^3
• 极化性: 38.082573 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.56
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5