(4aS,8aR)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 438264
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N1([C@H]2[C@H](CN(CC2)CC2CCNCC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)CC1CCNCC1
• InChI: InChI=1S/C17H31N3O2/c21-11-1-9-20-16-6-10-19(12-14-4-7-18-8-5-14)13-15(16)2-3-17(20)22/h14-16,18,21H,1-13H2/t15-,16+/m0/s1
• InChIKey: HPYYIONZXFPHFY-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.514624
• LogD (pH = 7.4): -6.2817287
• Log P: -0.8103486
• 摩尔折射率: 88.4826 cm^3
• 极化性: 34.735294 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.87
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5