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

• ChemBase编号: 723615
• 分子式: C19H29N5O5
• 平均质量: 407.46406
• 单一同位素质量: 407.21686905
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)CC(=O)OC
• InChI: InChI=1S/C19H29N5O5/c1-14-15(11-21(2)20-14)12-22-7-5-19(6-8-22)17(26)23(13-16(25)29-4)18(27)24(19)9-10-28-3/h11H,5-10,12-13H2,1-4H3
• InChIKey: KCABPHQQKKRKQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.5922766
• LogD (pH = 7.4): -1.8196656
• Log P: -0.88730985
• 摩尔折射率: 116.3351 cm^3
• 极化性: 40.501232 Å^3
• 极化表面积: 97.21 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: 8
• 质子供体: 0
• Log P: -0.12
• LOG S: -1.2
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 6