4-[(2-ethylphenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 583980
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C12(N(CCN(C1)Cc1c(CC)cccc1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccccc1CC
• InChI: InChI=1S/C22H35N3O2/c1-4-19-7-5-6-8-20(19)17-24-14-13-23(2)22(18-24)10-9-21(26)25(12-11-22)15-16-27-3/h5-8H,4,9-18H2,1-3H3
• InChIKey: NUULGBOIFDPPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethylphenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2-ethylphenyl)methyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(2-ethylbenzyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0935607
• LogD (pH = 7.4): 0.4189051
• Log P: 2.1888142
• 摩尔折射率: 110.9473 cm^3
• 极化性: 43.21497 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: 2.28
• LOG S: -3.87
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6