7-(cyclopropylmethyl)-2-[(3-ethenylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 439472
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cc(C=C)ccc2)CC1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C21H28N2O/c1-2-17-5-3-6-19(13-17)14-22-12-10-21(16-22)9-4-11-23(20(21)24)15-18-7-8-18/h2-3,5-6,13,18H,1,4,7-12,14-16H2
• InChIKey: VSVCPSLPHVENDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(3-ethenylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(3-ethenylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(3-vinylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.0445944
• LogD (pH = 7.4): 1.071853
• Log P: 3.383831
• 摩尔折射率: 98.8419 cm^3
• 极化性: 38.35307 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.34
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5