8-[(3-methoxyphenyl)methyl]-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 342084
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)C)C(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)22-17(23)19(20(3)18(22)24)8-10-21(11-9-19)13-15-6-5-7-16(12-15)25-4/h5-7,12,14H,8-11,13H2,1-4H3
• InChIKey: MLQWWSWXUNYVGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methoxyphenyl)methyl]-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-[(3-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-8-(3-methoxybenzyl)-1-methyl-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): -1.2921584
• LogD (pH = 7.4): 0.45715582
• Log P: 1.5922698
• 摩尔折射率: 96.5736 cm^3
• 极化性: 37.433044 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.34
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2