3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 429549
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nccs1)CCC(C)C
• InChI: InChI=1S/C24H32N4O3S/c1-18(2)7-11-28-23(30)27(16-19-5-4-6-20(15-19)31-3)22(29)24(28)8-12-26(13-9-24)17-21-25-10-14-32-21/h4-6,10,14-15,18H,7-9,11-13,16-17H2,1-3H3
• InChIKey: QQTRMNBTXXJFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(3-methylbutyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2114726
• LogD (pH = 7.4): 2.6844866
• Log P: 2.8862371
• 摩尔折射率: 124.9764 cm^3
• 极化性: 48.496925 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.96
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6