(4aS,8aR)-1-(2-aminoethyl)-6-[(2-methoxy-4-methylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 509024
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1([C@H]2[C@H](CN(Cc3c(cc(cc3)C)OC)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(cc1OC)C
• InChI: InChI=1S/C19H29N3O2/c1-14-3-4-16(18(11-14)24-2)13-21-9-7-17-15(12-21)5-6-19(23)22(17)10-8-20/h3-4,11,15,17H,5-10,12-13,20H2,1-2H3/t15-,17+/m0/s1
• InChIKey: DSHUDUWRPNVRNK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-[(2-methoxy-4-methylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-[(2-methoxy-4-methylphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-(2-methoxy-4-methylbenzyl)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): -4.867115
• LogD (pH = 7.4): -1.9278599
• Log P: 0.9986742
• 摩尔折射率: 96.4173 cm^3
• 极化性: 37.66891 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: 1.65
• LOG S: -3.03
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5