(4aS,8aR)-1-(2-aminoethyl)-6-[2-(2,3-dimethylphenoxy)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 781686
• 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)COc3c(c(ccc3)C)C)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C20H29N3O3/c1-14-4-3-5-18(15(14)2)26-13-20(25)22-10-8-17-16(12-22)6-7-19(24)23(17)11-9-21/h3-5,16-17H,6-13,21H2,1-2H3/t16-,17+/m0/s1
• InChIKey: LRBFMPAYRDKMHL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-[2-(2,3-dimethylphenoxy)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-[2-(2,3-dimethylphenoxy)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(2,3-dimethylphenoxy)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.582619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.251105
• LogD (pH = 7.4): -1.0511713
• Log P: 0.6890916
• 摩尔折射率: 100.616 cm^3
• 极化性: 39.124565 Å^3
• 极化表面积: 75.87 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: 1.52
• LOG S: -3.12
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5