(4aS,8aR)-2-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-decahydroisoquinoline

• ChemBase编号: 355341
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2ON=C(C2)Cc2cc(OC)ccc2)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C21H28N2O3/c1-25-19-8-4-5-15(12-19)11-18-13-20(26-22-18)21(24)23-10-9-16-6-2-3-7-17(16)14-23/h4-5,8,12,16-17,20H,2-3,6-7,9-11,13-14H2,1H3/t16-,17-,20?/m0/s1
• InChIKey: TWAWJBZVPTXQNL-NBJLRHFZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-{[3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}decahydroisoquinoline

理论计算性质

JChem

• Log P: 3.3668492
• 摩尔折射率: 99.8317 cm^3
• 极化性: 39.06863 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.378507
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3585024
• LogD (pH = 7.4): 3.366743

Provided by Chembridge

• Log P: 4.76
• LOG S: -3.29
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0