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

• ChemBase编号: 548908
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1([C@H]2[C@H](CN(c3nc4c(nc3)cccc4)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H25N5O/c1-20-9-11-24-17-8-10-23(13-14(17)6-7-19(24)25)18-12-21-15-4-2-3-5-16(15)22-18/h2-5,12,14,17,20H,6-11,13H2,1H3/t14-,17+/m0/s1
• InChIKey: VDTQGIDWFWDQMJ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(quinoxalin-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(quinoxalin-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-quinoxalin-2-yloctahydro-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): -2.0191607
• LogD (pH = 7.4): -0.96694857
• Log P: 1.1624416
• 摩尔折射率: 97.2793 cm^3
• 极化性: 38.729942 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.39
• LOG S: -2.01
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4