[(4aS,8aR)-1-(1-methyl-1H-pyrrole-2-carbonyl)-6-(pyrimidin-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 581615
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2[C@](CN(c3ncccn3)CC2)(CO)CCC1
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)c1ncccn1)C(=O)c1cccn1C
• InChI: InChI=1S/C19H25N5O2/c1-22-10-2-5-15(22)17(26)24-11-3-7-19(14-25)13-23(12-6-16(19)24)18-20-8-4-9-21-18/h2,4-5,8-10,16,25H,3,6-7,11-14H2,1H3/t16-,19-/m1/s1
• InChIKey: ILQSKFHXQVDOFD-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-1-(1-methyl-1H-pyrrole-2-carbonyl)-6-(pyrimidin-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-1-(1-methylpyrrole-2-carbonyl)-6-(pyrimidin-2-yl)-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-6-(2-pyrimidinyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8277277
• LogD (pH = 7.4): 0.8299134
• Log P: 0.82994133
• 摩尔折射率: 100.4261 cm^3
• 极化性: 37.33752 Å^3
• 极化表面积: 74.49 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.07
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3