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

• ChemBase编号: 638598
• 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)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCN
• InChI: InChI=1S/C18H27N3O2S/c1-2-3-15-10-14(12-24-15)18(23)20-8-6-16-13(11-20)4-5-17(22)21(16)9-7-19/h10,12-13,16H,2-9,11,19H2,1H3/t13-,16+/m0/s1
• InChIKey: NVUXSKGUSCEXLG-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6252371
• LogD (pH = 7.4): -0.42530307
• Log P: 1.3149599
• 摩尔折射率: 96.5291 cm^3
• 极化性: 36.981285 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.12
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5