1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 675170
• 分子式: C25H31N3O3S
• 平均质量: 453.59694
• 单一同位素质量: 453.20861287
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H31N3O3S/c1-31-15-14-28-24(30)27(17-20-7-4-6-19-5-2-3-8-22(19)20)23(29)25(28)10-12-26(13-11-25)21-9-16-32-18-21/h2-8,21H,9-18H2,1H3
• InChIKey: PYPVDOPRGNNNFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(1-naphthylmethyl)-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): -0.67381495
• LogD (pH = 7.4): 0.8908661
• Log P: 2.5558524
• 摩尔折射率: 128.1784 cm^3
• 极化性: 50.963898 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.98
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5