methyl 2-[1-benzyl-2,4-dioxo-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 343919
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)Cc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C1CSCC1)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O4S/c1-28-18(25)14-23-19(26)21(8-10-22(11-9-21)17-7-12-29-15-17)24(20(23)27)13-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3
• InChIKey: WYDDPHYFAJCAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-benzyl-2,4-dioxo-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[1-benzyl-2,4-dioxo-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [1-benzyl-2,4-dioxo-8-(tetrahydro-3-thienyl)-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): -1.9998933
• LogD (pH = 7.4): -0.4433769
• Log P: 1.2372285
• 摩尔折射率: 111.5384 cm^3
• 极化性: 43.563107 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.05
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5