(4aS,8aR)-6-(1-methyl-1H-pyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 820376
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CC3CCNCC3)CC2)cn(nc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C19H29N5O2/c1-22-12-16(10-21-22)19(26)23-9-6-17-15(13-23)2-3-18(25)24(17)11-14-4-7-20-8-5-14/h10,12,14-15,17,20H,2-9,11,13H2,1H3/t15-,17+/m0/s1
• InChIKey: SKLANAQKZQTGHQ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1-methyl-1H-pyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-1-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-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): -3.8925574
• LogD (pH = 7.4): -3.2248828
• Log P: -0.67127746
• 摩尔折射率: 111.17 cm^3
• 极化性: 38.091576 Å^3
• 极化表面积: 70.47 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: -0.62
• LOG S: -2.6
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3