9-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 670952
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1cc(c(cc1C)OC)C)CC2
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C19H29N3O2/c1-14-12-17(24-4)15(2)11-16(14)13-22-8-5-19(6-9-22)18(23)20-7-10-21(19)3/h11-12H,5-10,13H2,1-4H3,(H,20,23)
• InChIKey: KXHHDZBNVDMIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(4-methoxy-2,5-dimethylbenzyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.225826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8167962
• LogD (pH = 7.4): 0.1064883
• Log P: 1.7619592
• 摩尔折射率: 97.4717 cm^3
• 极化性: 37.591793 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.05
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3