methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 454808
• 分子式: C23H29N5O5
• 平均质量: 455.50686
• 单一同位素质量: 455.21686905
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)c1ccccc1)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)c1ccccc1)CC(=O)OC
• InChI: InChI=1S/C23H29N5O5/c1-32-13-12-27-22(31)26(17-20(29)33-2)21(30)23(27)8-10-25(11-9-23)15-18-14-24-28(16-18)19-6-4-3-5-7-19/h3-7,14,16H,8-13,15,17H2,1-2H3
• InChIKey: XNJBDQDAHNKURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl {1-(2-methoxyethyl)-2,4-dioxo-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-3-yl}acetate

理论计算性质

Provided by Chembridge

• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.94

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9149178
• LogD (pH = 7.4): -0.14322431
• Log P: 0.6392784
• 摩尔折射率: 121.2019 cm^3
• 极化性: 47.168312 Å^3
• 极化表面积: 97.21 Å^2