9-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 608989
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1cc(c(c(c1)OC)O)OC)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)N(C)CCNC3=O)cc(c1O)OC
• InChI: InChI=1S/C18H27N3O4/c1-20-9-6-19-17(23)18(20)4-7-21(8-5-18)12-13-10-14(24-2)16(22)15(11-13)25-3/h10-11,22H,4-9,12H2,1-3H3,(H,19,23)
• InChIKey: PLTSQFUTFMJVMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(4-hydroxy-3,5-dimethoxybenzyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 9.394032
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6924045
• LogD (pH = 7.4): -0.60750496
• Log P: 0.019404717
• 摩尔折射率: 95.8334 cm^3
• 极化性: 37.203785 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.54
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4