3-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 439259
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCN2C[C@@]3([C@H](NCCC3)CC2)CO)c2c(CCC1)cccc2
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)CCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C21H31N3O2/c25-16-21-10-4-11-22-19(21)8-13-23(15-21)14-9-20(26)24-12-3-6-17-5-1-2-7-18(17)24/h1-2,5,7,19,22,25H,3-4,6,8-16H2/t19-,21-/m1/s1
• InChIKey: BRQNOMJGBSCVDV-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 3-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
• 别名: [(4aS*,8aR*)-6-[3-(3,4-dihydro-1(2H)-quinolinyl)-3-oxopropyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.024005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1103516
• LogD (pH = 7.4): -1.829893
• Log P: 0.9936886
• 摩尔折射率: 103.6357 cm^3
• 极化性: 40.632896 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.9
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4