3-[(4-methoxyphenyl)methyl]-1-methyl-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 421711
• 分子式: C27H39N3O3
• 平均质量: 453.61686
• 单一同位素质量: 453.29914212
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC1=C(CCCC1(C)C)C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)CCC1=C(C)CCCC1(C)C)C
• InChI: InChI=1S/C27H39N3O3/c1-20-7-6-13-26(2,3)23(20)12-16-29-17-14-27(15-18-29)24(31)30(25(32)28(27)4)19-21-8-10-22(33-5)11-9-21/h8-11H,6-7,12-19H2,1-5H3
• InChIKey: OGUWEGWZGYAVMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-methyl-8-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28368694
• LogD (pH = 7.4): 1.33108
• Log P: 3.724633
• 摩尔折射率: 131.9849 cm^3
• 极化性: 51.190273 Å^3
• 极化表面积: 53.09 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: 4.81
• LOG S: -4.77
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5