(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazinan-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 400136
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCN3OCCCC3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C18H32N4O3/c1-19-8-12-22-16-6-10-20(14-15(16)4-5-18(22)24)17(23)7-11-21-9-2-3-13-25-21/h15-16,19H,2-14H2,1H3/t15-,16+/m0/s1
• InChIKey: AWPKDBVXODYBCI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazinan-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazinan-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazinan-2-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.456041
• LogD (pH = 7.4): -3.4040875
• Log P: -1.2747006
• 摩尔折射率: 95.9677 cm^3
• 极化性: 37.878532 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.67
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6