9-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 687999
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(C(=O)NCCN1)CCN(Cc1c(cc(cc1)OCC=C)OCC=C)CC2
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CN1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C21H29N3O3/c1-3-13-26-18-6-5-17(19(15-18)27-14-4-2)16-24-11-7-21(8-12-24)20(25)22-9-10-23-21/h3-6,15,23H,1-2,7-14,16H2,(H,22,25)
• InChIKey: FGVUMWNPGRVOQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[2,4-bis(allyloxy)benzyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.796106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2623132
• LogD (pH = 7.4): 0.7995725
• Log P: 1.6568968
• 摩尔折射率: 106.8832 cm^3
• 极化性: 41.620937 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.42
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8