(4aS,8aR)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 660882
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1([C@H]2[C@H](CN(Cc3cn(nc3)C)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)Cc1cnn(c1)C
• InChI: InChI=1S/C19H31N5O/c1-22-11-16(10-21-22)12-23-9-6-18-17(14-23)2-3-19(25)24(18)13-15-4-7-20-8-5-15/h10-11,15,17-18,20H,2-9,12-14H2,1H3/t17-,18+/m0/s1
• InChIKey: YJQYIDUGFOVHMA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.9887686
• LogD (pH = 7.4): -3.5508535
• Log P: -0.027873117
• 摩尔折射率: 110.8409 cm^3
• 极化性: 38.59246 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.26
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4