4-[(4-ethoxyphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 535265
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C12(N(CCN(C1)Cc1ccc(cc1)OCC)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C22H33N3O2/c1-4-13-25-14-12-22(11-10-21(25)26)18-24(16-15-23(22)3)17-19-6-8-20(9-7-19)27-5-2/h4,6-9H,1,5,10-18H2,2-3H3
• InChIKey: GRYCQYGXWPJWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-ethoxyphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4-ethoxyphenyl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(4-ethoxybenzyl)-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): -0.9597642
• LogD (pH = 7.4): 0.66602945
• Log P: 2.208186
• 摩尔折射率: 110.6361 cm^3
• 极化性: 43.037796 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: 2.55
• LOG S: -4.09
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6