(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 611123
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)cc(n[nH]1)c1ncccc1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C20H26N6O2/c1-21-9-11-26-18-7-10-25(13-14(18)5-6-19(26)27)20(28)17-12-16(23-24-17)15-4-2-3-8-22-15/h2-4,8,12,14,18,21H,5-7,9-11,13H2,1H3,(H,23,24)/t14-,18+/m0/s1
• InChIKey: SMRKCZKWHOKAOA-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[5-(pyridin-2-yl)-2H-pyrazole-3-carbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.755272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.317994
• LogD (pH = 7.4): -2.2508304
• Log P: -1.149335
• 摩尔折射率: 105.8168 cm^3
• 极化性: 41.57305 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.35
• LOG S: -2.15
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5