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

• ChemBase编号: 828565
• 分子式: C24H35N3O3S
• 平均质量: 445.618
• 单一同位素质量: 445.239913
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)C1CSCC1)CCC(C)C
• InChI: InChI=1S/C24H35N3O3S/c1-18(2)7-11-27-23(29)26(16-19-5-4-6-21(15-19)30-3)22(28)24(27)9-12-25(13-10-24)20-8-14-31-17-20/h4-6,15,18,20H,7-14,16-17H2,1-3H3
• InChIKey: AFROJSOLZPWBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(3-methylbutyl)-8-(tetrahydro-3-thienyl)-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): -0.16306989
• LogD (pH = 7.4): 1.4016106
• Log P: 3.066598
• 摩尔折射率: 125.5701 cm^3
• 极化性: 48.970165 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.44
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5