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

• ChemBase编号: 822632
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1([C@H]2[C@H](CN(Cc3ncc[nH]3)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CC1CCNCC1)CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C18H29N5O/c24-18-2-1-15-12-22(13-17-20-8-9-21-17)10-5-16(15)23(18)11-14-3-6-19-7-4-14/h8-9,14-16,19H,1-7,10-13H2,(H,20,21)/t15-,16+/m0/s1
• InChIKey: PKRCKQKFDOCYPE-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.619663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.276896
• LogD (pH = 7.4): -3.2636075
• Log P: -0.50103676
• 摩尔折射率: 94.2193 cm^3
• 极化性: 36.83993 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 0.45
• LOG S: -2.0
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4