(4aS,8aR)-1-(3-methoxypropyl)-6-{[(1s,4s)-4-aminocyclohexyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 431155
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: N1([C@H]2[C@H](CN(CC2)C[C@@H]2CC[C@H](N)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H35N3O2/c1-24-12-2-10-22-18-9-11-21(14-16(18)5-8-19(22)23)13-15-3-6-17(20)7-4-15/h15-18H,2-14,20H2,1H3/t15-,16-,17+,18+/m0/s1
• InChIKey: MLTPHFRGVYCFRK-WNRNVDISSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-{[(1s,4s)-4-aminocyclohexyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-{[(1s,4s)-4-aminocyclohexyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(cis-4-aminocyclohexyl)methyl]-1-(3-methoxypropyl)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): -6.149183
• LogD (pH = 7.4): -5.0577917
• Log P: 0.34910193
• 摩尔折射率: 97.3314 cm^3
• 极化性: 38.490273 Å^3
• 极化表面积: 58.8 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: 1.24
• LOG S: -2.72
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6