4-[(3,5-dimethoxyphenyl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 315261
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(N(CCN(C1)Cc1cc(cc(c1)OC)OC)C)CCN(C(=O)CC2)CC
• Canonical SMILES: COc1cc(CN2CCN(C3(C2)CCC(=O)N(CC3)CC)C)cc(c1)OC
• InChI: InChI=1S/C21H33N3O3/c1-5-24-9-8-21(7-6-20(24)25)16-23(11-10-22(21)2)15-17-12-18(26-3)14-19(13-17)27-4/h12-14H,5-11,15-16H2,1-4H3
• InChIKey: DQHFQULIZYHPJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethoxyphenyl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(3,5-dimethoxyphenyl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(3,5-dimethoxybenzyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

Provided by Chembridge

• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.24

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7718911
• LogD (pH = 7.4): -0.09683274
• Log P: 1.3192649
• 摩尔折射率: 107.9366 cm^3
• 极化性: 42.10365 Å^3
• 极化表面积: 45.25 Å^2