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

• ChemBase编号: 645864
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCO)CC2)CCC1=O)CC1CCNCC1
• Canonical SMILES: OCCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC1CCNCC1
• InChI: InChI=1S/C17H29N3O3/c21-10-6-16(22)19-9-5-15-14(12-19)1-2-17(23)20(15)11-13-3-7-18-8-4-13/h13-15,18,21H,1-12H2/t14-,15+/m0/s1
• InChIKey: WQHGHDXBRINJNR-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.754813
• LogD (pH = 7.4): -4.0871525
• Log P: -1.5335473
• 摩尔折射率: 87.9977 cm^3
• 极化性: 34.442432 Å^3
• 极化表面积: 72.88 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: -0.33
• LOG S: -2.59
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4