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

• ChemBase编号: 383841
• 分子式: C24H29N3O4S
• 平均质量: 455.56976
• 单一同位素质量: 455.18787742
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccs1)C)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1sccc1C)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O4S/c1-18-9-15-32-20(18)16-25-13-10-24(11-14-25)22(29)26(17-21(28)31-2)23(30)27(24)12-8-19-6-4-3-5-7-19/h3-7,9,15H,8,10-14,16-17H2,1-2H3
• InChIKey: QKAKXIMMPBRVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(3-methylthiophen-2-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-[(3-methylthiophen-2-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-[(3-methyl-2-thienyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2088031
• LogD (pH = 7.4): 1.3344065
• Log P: 3.0398724
• 摩尔折射率: 123.0954 cm^3
• 极化性: 47.550743 Å^3
• 极化表面积: 70.16 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: 3.47
• LOG S: -4.24
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7