(4aS,8aR)-1-butyl-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 627180
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)c3ncccc3)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H29N5O/c1-2-3-11-27-20-9-12-26(16-18(20)7-8-21(27)28)15-17-13-24-22(25-14-17)19-6-4-5-10-23-19/h4-6,10,13-14,18,20H,2-3,7-9,11-12,15-16H2,1H3/t18-,20+/m0/s1
• InChIKey: RIQQBLDEBSLCRL-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.36914027
• LogD (pH = 7.4): 1.422577
• Log P: 2.3336806
• 摩尔折射率: 120.3832 cm^3
• 极化性: 43.146473 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 2.46
• LOG S: -4.07
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6