2-[(3-methoxyphenyl)methyl]-8-[(3E)-pent-3-enoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 462842
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C/C=C/C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: C/C=C/CC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H28N2O3/c1-3-4-8-19(24)22-11-9-21(10-12-22)14-20(25)23(16-21)15-17-6-5-7-18(13-17)26-2/h3-7,13H,8-12,14-16H2,1-2H3/b4-3+
• InChIKey: SEMPUPSZHYDXPF-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-[(3E)-pent-3-enoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-[(3E)-pent-3-enoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-[(3E)-3-pentenoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6515915
• LogD (pH = 7.4): 1.6515919
• Log P: 1.6515919
• 摩尔折射率: 102.8417 cm^3
• 极化性: 39.341984 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5