(4aS,8aR)-1-(2-methylpropyl)-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 550809
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1([C@H]2[C@H](CN(c3c4c(ncn3)[nH]cc4)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C18H25N5O/c1-12(2)9-23-15-6-8-22(10-13(15)3-4-16(23)24)18-14-5-7-19-17(14)20-11-21-18/h5,7,11-13,15H,3-4,6,8-10H2,1-2H3,(H,19,20,21)/t13-,15+/m0/s1
• InChIKey: BPLTVIGMMKBCIE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-methylpropyl)-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-methylpropyl)-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.562753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48821324
• LogD (pH = 7.4): 1.7935479
• Log P: 1.9880294
• 摩尔折射率: 94.6101 cm^3
• 极化性: 36.069057 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.31
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3