3-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 423269
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CN(Cc4sccc4)CC3)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCC[C@H]2[C@H]1CCN(C2)Cc1cccs1
• InChI: InChI=1S/C23H29N3O2S/c27-22-19(13-16-5-1-2-8-20(16)24-22)23(28)26-10-3-6-17-14-25(11-9-21(17)26)15-18-7-4-12-29-18/h4,7,12-13,17,21H,1-3,5-6,8-11,14-15H2,(H,24,27)/t17-,21-/m1/s1
• InChIKey: AUUDUQUZUZVSON-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[(4aR,8aR)-6-(thiophen-2-ylmethyl)-octahydro-1,6-naphthyridine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[(4aR*,8aR*)-6-(2-thienylmethyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.96832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9020033
• LogD (pH = 7.4): 0.6828413
• Log P: 2.2252762
• 摩尔折射率: 117.3985 cm^3
• 极化性: 44.51724 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.35
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3