(4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 560548
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cc(N4C(=O)NCC4)ccc3)CC2)CCC1=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C26H30N4O4/c1-34-22-8-5-18(6-9-22)16-30-23-11-13-28(17-20(23)7-10-24(30)31)25(32)19-3-2-4-21(15-19)29-14-12-27-26(29)33/h2-6,8-9,15,20,23H,7,10-14,16-17H2,1H3,(H,27,33)/t20-,23+/m1/s1
• InChIKey: REHAIVHVTBLECO-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(4-methoxybenzyl)-6-[3-(2-oxo-1-imidazolidinyl)benzoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1836871
• LogD (pH = 7.4): 1.1836874
• Log P: 1.1836874
• 摩尔折射率: 127.9513 cm^3
• 极化性: 48.741055 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.55
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4