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

• ChemBase编号: 655661
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O3S/c1-3-24-20(26)23(14-16-5-4-6-18(13-16)27-2)19(25)21(24)8-10-22(11-9-21)17-7-12-28-15-17/h4-6,13,17H,3,7-12,14-15H2,1-2H3
• InChIKey: WDCVPUNYBSZPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-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): -1.4171801
• LogD (pH = 7.4): 0.14750037
• Log P: 1.8124878
• 摩尔折射率: 111.8965 cm^3
• 极化性: 43.45114 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 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: -3.33
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3