(4aS,8aR)-6-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 568359
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: [C@@]12(C(=O)O)CN(Cc3cnc(nc3)N3CCOCC3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H27N5O3/c24-16(25)18-3-1-4-19-15(18)2-5-22(13-18)12-14-10-20-17(21-11-14)23-6-8-26-9-7-23/h10-11,15,19H,1-9,12-13H2,(H,24,25)/t15-,18+/m1/s1
• InChIKey: XKZYDXCPZOTXJS-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 2
• Log P: 0.47
• LOG S: -4.31
• 极化表面积: 90.82 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.3556468
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.682648
• LogD (pH = 7.4): -2.2944648
• Log P: -2.1545343
• 摩尔折射率: 98.2164 cm^3
• 极化性: 37.566517 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 4