(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(pyrrolidin-1-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 586744
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCN3CCCC3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCN1CCCC1
• InChI: InChI=1S/C19H34N4O2/c1-20-9-14-23-17-8-13-22(15-16(17)6-7-19(23)25)18(24)5-4-12-21-10-2-3-11-21/h16-17,20H,2-15H2,1H3/t16-,17+/m0/s1
• InChIKey: BVXXTAPBLCMLBH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(pyrrolidin-1-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(pyrrolidin-1-yl)butanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(4-pyrrolidin-1-ylbutanoyl)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): -7.1663017
• LogD (pH = 7.4): -4.8339944
• Log P: -0.5991044
• 摩尔折射率: 99.7705 cm^3
• 极化性: 39.00971 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.23
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7