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

• ChemBase编号: 540718
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(n(cnc1)C(C)C)CN1C[C@H]2[C@](CCN(C2)C(=O)COC)(CC1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cncn1C(C)C)O
• InChI: InChI=1S/C18H30N4O3/c1-14(2)22-13-19-8-16(22)11-20-6-4-18(24)5-7-21(10-15(18)9-20)17(23)12-25-3/h8,13-15,24H,4-7,9-12H2,1-3H3/t15-,18-/m1/s1
• InChIKey: IAIIZQZDQDSEDA-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[(3-isopropylimidazol-4-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-[(1-isopropyl-1H-imidazol-5-yl)methyl]-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2041233
• LogD (pH = 7.4): -1.6225703
• Log P: -1.0912608
• 摩尔折射率: 96.4431 cm^3
• 极化性: 37.295677 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.13
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5