methyl 2-[8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 683073
• 分子式: C25H29N5O4S
• 平均质量: 495.59386
• 单一同位素质量: 495.19402543
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n3c(nc1C)scc3)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c(C)nc2n1ccs2)CCc1ccccc1
• InChI: InChI=1S/C25H29N5O4S/c1-18-20(28-14-15-35-23(28)26-18)16-27-12-9-25(10-13-27)22(32)29(17-21(31)34-2)24(33)30(25)11-8-19-6-4-3-5-7-19/h3-7,14-15H,8-13,16-17H2,1-2H3
• InChIKey: RTRYOSMOUYSHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.84855986
• LogD (pH = 7.4): 0.89663446
• Log P: 1.484946
• 摩尔折射率: 143.0877 cm^3
• 极化性: 50.577793 Å^3
• 极化表面积: 87.46 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: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.32
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7