(4aS,8aR)-6-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 407913
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1)N
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C18H27N5O4/c1-27-8-2-6-23-14-5-7-22(11-12(14)3-4-16(23)25)17(26)10-13-9-15(24)21-18(19)20-13/h9,12,14H,2-8,10-11H2,1H3,(H3,19,20,21,24)/t12-,14+/m0/s1
• InChIKey: XVIXRHHHOMBGLQ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(2-amino-6-oxo-1H-pyrimidin-4-yl)acetyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)acetyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.14118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0659065
• LogD (pH = 7.4): -2.0537372
• Log P: -2.046543
• 摩尔折射率: 99.8899 cm^3
• 极化性: 37.736073 Å^3
• 极化表面积: 117.33 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: 2
• Log P: -0.59
• LOG S: -2.76
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 6