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

• ChemBase编号: 322168
• 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(ccn3)CCC)CC2)CCC1=O)CCNC
• Canonical SMILES: CCCn1ccnc1CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCNC
• InChI: InChI=1S/C18H31N5O/c1-3-9-22-11-8-20-17(22)14-21-10-6-16-15(13-21)4-5-18(24)23(16)12-7-19-2/h8,11,15-16,19H,3-7,9-10,12-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: UNYRKWPSEQCVCQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(1-propyl-1H-imidazol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(1-propylimidazol-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(1-propyl-1H-imidazol-2-yl)methyl]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): -4.7821445
• LogD (pH = 7.4): -2.2654543
• Log P: 0.13320732
• 摩尔折射率: 96.1386 cm^3
• 极化性: 37.486423 Å^3
• 极化表面积: 53.4 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: 0.93
• LOG S: -2.43
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7