methyl 2-{8-[1-(methylsulfanyl)propan-2-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase编号: 503281
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)CC(=O)OC)C
• InChI: InChI=1S/C22H31N3O4S/c1-17(16-30-3)23-13-10-22(11-14-23)20(27)24(15-19(26)29-2)21(28)25(22)12-9-18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3
• InChIKey: NEQNRQUIGWXNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[1-(methylsulfanyl)propan-2-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[1-(methylsulfanyl)propan-2-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-[1-methyl-2-(methylthio)ethyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1686195
• LogD (pH = 7.4): 0.3521392
• Log P: 2.0980408
• 摩尔折射率: 118.0964 cm^3
• 极化性: 46.122074 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.27
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7