(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-phenoxypropanoyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 506852
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-21-11-13-23-18-9-12-22(15-16(18)7-8-20(23)25)19(24)10-14-26-17-5-3-2-4-6-17/h2-6,16,18,21H,7-15H2,1H3/t16-,18+/m0/s1
• InChIKey: IZCKIMHSEBRZTQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-phenoxypropanoyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-phenoxypropanoyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(3-phenoxypropanoyl)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): -2.848875
• LogD (pH = 7.4): -1.7975371
• Log P: 0.331842
• 摩尔折射率: 100.0076 cm^3
• 极化性: 39.27694 Å^3
• 极化表面积: 61.88 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: 1.4
• LOG S: -3.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7