1-{4-[(3-ethenylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methoxypropan-1-one

• ChemBase编号: 602341
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C12(N(CCN(C1)Cc1cc(C=C)ccc1)C)CCN(C(=O)CCOC)CC2
• Canonical SMILES: COCCC(=O)N1CCC2(CC1)CN(CCN2C)Cc1cccc(c1)C=C
• InChI: InChI=1S/C22H33N3O2/c1-4-19-6-5-7-20(16-19)17-24-14-13-23(2)22(18-24)9-11-25(12-10-22)21(26)8-15-27-3/h4-7,16H,1,8-15,17-18H2,2-3H3
• InChIKey: IBADDJJSTZFKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-ethenylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methoxypropan-1-one
• IUPAC传统名: 1-{4-[(3-ethenylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methoxypropan-1-one
• 别名: 9-(3-methoxypropanoyl)-1-methyl-4-(3-vinylbenzyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.43055
• LogD (pH = 7.4): 0.19522023
• Log P: 1.7388246
• 摩尔折射率: 111.1018 cm^3
• 极化性: 43.12792 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 1.77
• LOG S: -3.42
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6