1-[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-decahydro-1,6-naphthyridin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase编号: 459956
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: [C@@]12([C@H](N(C(=O)CN(c3ccccc3)C)CCC2)CCN(C1)CCC)CO
• Canonical SMILES: CCCN1CC[C@@H]2[C@](C1)(CO)CCCN2C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C21H33N3O2/c1-3-12-23-14-10-19-21(16-23,17-25)11-7-13-24(19)20(26)15-22(2)18-8-5-4-6-9-18/h4-6,8-9,19,25H,3,7,10-17H2,1-2H3/t19-,21-/m1/s1
• InChIKey: ZFEHDPDVKBHNSD-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-decahydro-1,6-naphthyridin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-6-propyl-hexahydro-2H-1,6-naphthyridin-1-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: [(4aS*,8aR*)-1-(N-methyl-N-phenylglycyl)-6-propyloctahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.022683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4378614
• LogD (pH = 7.4): 0.15113032
• Log P: 1.7677587
• 摩尔折射率: 106.3139 cm^3
• 极化性: 40.989803 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.18
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6