1-[(4aR,8aR)-6-[2-(2-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)ethan-1-one

• ChemBase编号: 734184
• 分子式: C26H31ClN2O4
• 平均质量: 470.98834
• 单一同位素质量: 470.19723516
• SMILES: N1([C@H]2[C@@H](CN(C(=O)Cc3c(OC)cccc3)CC2)CCC1)C(=O)COc1c(cc(cc1)Cl)C
• Canonical SMILES: COc1ccccc1CC(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C26H31ClN2O4/c1-18-14-21(27)9-10-23(18)33-17-26(31)29-12-5-7-20-16-28(13-11-22(20)29)25(30)15-19-6-3-4-8-24(19)32-2/h3-4,6,8-10,14,20,22H,5,7,11-13,15-17H2,1-2H3/t20-,22-/m1/s1
• InChIKey: VPQOKBCRIGNWFL-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-6-[2-(2-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-6-[2-(2-methoxyphenyl)acetyl]-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
• 别名: (4aR*,8aR*)-1-[(4-chloro-2-methylphenoxy)acetyl]-6-[(2-methoxyphenyl)acetyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 16.551632
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4321618
• LogD (pH = 7.4): 3.4321618
• Log P: 3.4321618
• 摩尔折射率: 128.2606 cm^3
• 极化性: 49.810738 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.29
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5