(4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 368803
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1([C@H]2[C@H](CN(Cc3n(cnc3)C(C)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cncn1C(C)C
• InChI: InChI=1S/C18H31N5O/c1-14(2)23-13-20-10-16(23)12-21-8-6-17-15(11-21)4-5-18(24)22(17)9-7-19-3/h10,13-15,17,19H,4-9,11-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: HBVCLUVTRQQDPP-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-isopropylimidazol-4-yl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-isopropyl-1H-imidazol-5-yl)methyl]-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): -5.8008018
• LogD (pH = 7.4): -3.1041362
• Log P: -0.12590538
• 摩尔折射率: 96.5839 cm^3
• 极化性: 37.485374 Å^3
• 极化表面积: 53.4 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: -0.04
• LOG S: -2.91
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6