(4aS,8aR)-6-[1-(methoxymethyl)cyclobutanecarbonyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 572559
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(COC)CCC1
• InChI: InChI=1S/C18H31N3O3/c1-19-9-11-21-15-6-10-20(12-14(15)4-5-16(21)22)17(23)18(13-24-2)7-3-8-18/h14-15,19H,3-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: XJRBAXBMGSKFFC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[1-(methoxymethyl)cyclobutanecarbonyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[1-(methoxymethyl)cyclobutanecarbonyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4600577
• LogD (pH = 7.4): -2.4087188
• Log P: -0.27933976
• 摩尔折射率: 92.3732 cm^3
• 极化性: 36.349434 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6