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

• ChemBase编号: 682454
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1([C@H]2[C@H](CN(C(=O)C3CCC(CC3)OC)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1CCC(CC1)OC
• InChI: InChI=1S/C19H33N3O3/c1-20-10-12-22-17-9-11-21(13-15(17)5-8-18(22)23)19(24)14-3-6-16(25-2)7-4-14/h14-17,20H,3-13H2,1-2H3/t14?,15-,16?,17+/m0/s1
• InChIKey: BGFXIJIRHWOMAE-ODZFXCKXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-methoxycyclohexanecarbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4-methoxycyclohexanecarbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(4-methoxycyclohexyl)carbonyl]-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): -3.2328835
• LogD (pH = 7.4): -2.181543
• Log P: -0.052164115
• 摩尔折射率: 96.969 cm^3
• 极化性: 38.18652 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5