(4aR,8aS)-1-butyl-6-(1-methylpiperidin-4-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 609318
• 分子式: C18H33N3O
• 平均质量: 307.47412
• 单一同位素质量: 307.26236269
• SMILES: N1([C@@H]2[C@@H](CN(C3CCN(CC3)C)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C1CCN(CC1)C
• InChI: InChI=1S/C18H33N3O/c1-3-4-10-21-17-9-13-20(14-15(17)5-6-18(21)22)16-7-11-19(2)12-8-16/h15-17H,3-14H2,1-2H3/t15-,17+/m1/s1
• InChIKey: ASMBCAOHGBHCHB-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-butyl-6-(1-methylpiperidin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-butyl-6-(1-methylpiperidin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-butyl-6-(1-methyl-4-piperidinyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.0263767
• LogD (pH = 7.4): -1.7703166
• Log P: 1.0661399
• 摩尔折射率: 91.6752 cm^3
• 极化性: 35.96096 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -0.22
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2