(4aS,8aS)-2-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 450466
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C17H25N5O3/c23-15(22-4-2-17(24)1-3-18-11-14(17)12-22)13-9-19-16(20-10-13)21-5-7-25-8-6-21/h9-10,14,18,24H,1-8,11-12H2/t14-,17-/m0/s1
• InChIKey: AVXLPDGOPXCDOA-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-{[2-(4-morpholinyl)-5-pyrimidinyl]carbonyl}octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389514
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.5120516
• LogD (pH = 7.4): -3.505151
• Log P: -1.3242569
• 摩尔折射率: 93.9699 cm^3
• 极化性: 35.329357 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.19
• LOG S: -2.03
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 2