1-[(4aS,8aS)-4a-hydroxy-7-[(1-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 727559
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)C(OC)(C)C)C[C@H]2[C@@](CC1)(CCN(C2)Cc1n(ccn1)C)O
• Canonical SMILES: COC(C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1nccn1C)O)(C)C
• InChI: InChI=1S/C18H30N4O3/c1-17(2,25-4)16(23)22-9-6-18(24)5-8-21(11-14(18)12-22)13-15-19-7-10-20(15)3/h7,10,14,24H,5-6,8-9,11-13H2,1-4H3/t14-,18-/m0/s1
• InChIKey: PPXRALNUVPKHGX-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methyl-1H-imidazol-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-[(1-methylimidazol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxy-2-methylpropan-1-one
• 别名: (4aS*,8aS*)-2-(2-methoxy-2-methylpropanoyl)-7-[(1-methyl-1H-imidazol-2-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0715652
• LogD (pH = 7.4): -0.8424662
• Log P: -0.70994824
• 摩尔折射率: 95.9324 cm^3
• 极化性: 37.29694 Å^3
• 极化表面积: 70.83 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: 1
• Log P: -0.49
• LOG S: -2.65
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4