2-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 384532
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: [C@]12(CN(CC(=O)NCCc3ccc(cc3)OC)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)CC(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C20H31N3O3/c1-26-17-5-3-16(4-6-17)7-11-22-19(25)13-23-12-8-18-20(14-23,15-24)9-2-10-21-18/h3-6,18,21,24H,2,7-15H2,1H3,(H,22,25)/t18-,20-/m1/s1
• InChIKey: YRABDOGXTNGECI-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.920924
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5380123
• LogD (pH = 7.4): -2.2483096
• Log P: 0.24604724
• 摩尔折射率: 102.1822 cm^3
• 极化性: 40.208313 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.16
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7