(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(1H-pyrazol-4-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 350526
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCc3c[nH]nc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H29N5O2/c1-19-8-10-23-16-7-9-22(13-15(16)5-6-18(23)25)17(24)4-2-3-14-11-20-21-12-14/h11-12,15-16,19H,2-10,13H2,1H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: GHEJDWZGQMNXGX-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.318208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5752742
• LogD (pH = 7.4): -2.5237942
• Log P: -0.39441317
• 摩尔折射率: 96.9574 cm^3
• 极化性: 37.260357 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.22
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7