(4aS,8aR)-1-(2-aminoethyl)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 685584
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1([C@H]2[C@H](CN(Cc3c(cc4c(c3)CCC4)OC)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C21H31N3O2/c1-26-20-12-16-4-2-3-15(16)11-18(20)14-23-9-7-19-17(13-23)5-6-21(25)24(19)10-8-22/h11-12,17,19H,2-10,13-14,22H2,1H3/t17-,19+/m0/s1
• InChIKey: DCGHPJSXNYUSSK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]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): -4.395126
• LogD (pH = 7.4): -1.4621756
• Log P: 1.4929384
• 摩尔折射率: 104.2573 cm^3
• 极化性: 40.543545 Å^3
• 极化表面积: 58.8 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: 2.31
• LOG S: -3.78
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5