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

• ChemBase编号: 432619
• 分子式: C23H33N3O4S
• 平均质量: 447.59082
• 单一同位素质量: 447.21917755
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H33N3O4S/c1-29-14-3-11-26-22(28)25(16-18-4-6-20(30-2)7-5-18)21(27)23(26)9-12-24(13-10-23)19-8-15-31-17-19/h4-7,19H,3,8-17H2,1-2H3
• InChIKey: JPOOZDKRRLFBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7610037
• LogD (pH = 7.4): -0.19632323
• Log P: 1.468664
• 摩尔折射率: 123.0568 cm^3
• 极化性: 47.834866 Å^3
• 极化表面积: 62.32 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: 1.42
• LOG S: -3.15
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6