(4aS,8aR)-1-(2-aminoethyl)-6-(4-ethyl-5-methylthiophene-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 475571
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)c(c(sc1)C)CC
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C18H27N3O2S/c1-3-14-12(2)24-11-15(14)18(23)20-8-6-16-13(10-20)4-5-17(22)21(16)9-7-19/h11,13,16H,3-10,19H2,1-2H3/t13-,16+/m0/s1
• InChIKey: VXWIXDCOFGLTBV-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-(4-ethyl-5-methylthiophene-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-(4-ethyl-5-methylthiophene-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(4-ethyl-5-methyl-3-thienyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5563844
• LogD (pH = 7.4): -0.35645035
• Log P: 1.3838125
• 摩尔折射率: 97.0463 cm^3
• 极化性: 36.899082 Å^3
• 极化表面积: 66.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.06
• 极化表面积: 66.64 Å^2