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

• ChemBase编号: 671768
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)c2c(cc(cc2)OC)C)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C20H29N3O3/c1-14-12-16(26-3)5-6-17(14)20(25)22-10-8-18-15(13-22)4-7-19(24)23(18)11-9-21-2/h5-6,12,15,18,21H,4,7-11,13H2,1-3H3/t15-,18+/m0/s1
• InChIKey: OJSPKAWGLRICGB-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(4-methoxy-2-methylbenzoyl)-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): -2.392867
• LogD (pH = 7.4): -1.3415288
• Log P: 0.78785026
• 摩尔折射率: 101.521 cm^3
• 极化性: 38.983738 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: 1.18
• LOG S: -2.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5