6-[2-(4-methylphenoxy)acetyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 591103
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: C12(C(C1)C(=O)Nc1cc(N3C(=O)NCC3)ccc1)CCN(C(=O)COc1ccc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC2(CC1)CC2C(=O)Nc1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C26H30N4O4/c1-18-5-7-21(8-6-18)34-17-23(31)29-12-9-26(10-13-29)16-22(26)24(32)28-19-3-2-4-20(15-19)30-14-11-27-25(30)33/h2-8,15,22H,9-14,16-17H2,1H3,(H,27,33)(H,28,32)
• InChIKey: XAIZAPHUXADXSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-methylphenoxy)acetyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(4-methylphenoxy)acetyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(4-methylphenoxy)acetyl]-N-[3-(2-oxo-1-imidazolidinyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.703907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8985237
• LogD (pH = 7.4): 1.8985234
• Log P: 1.8985237
• 摩尔折射率: 128.7266 cm^3
• 极化性: 48.871826 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.35
• LOG S: -5.93
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6