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

• ChemBase编号: 329659
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cscc1)CCC(C)C
• InChI: InChI=1S/C25H33N3O3S/c1-19(2)7-11-28-24(30)27(17-20-5-4-6-22(15-20)31-3)23(29)25(28)9-12-26(13-10-25)16-21-8-14-32-18-21/h4-6,8,14-15,18-19H,7,9-13,16-17H2,1-3H3
• InChIKey: PWDALDIXPJBJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(3-methylbutyl)-8-(3-thienylmethyl)-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): 1.0570507
• LogD (pH = 7.4): 2.807814
• Log P: 3.93472
• 摩尔折射率: 127.5468 cm^3
• 极化性: 49.356365 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.53
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6