8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 320422
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCc1ccccc1)C(C)C
• Canonical SMILES: Cn1ncc(c1)CN1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)C(C)C
• InChI: InChI=1S/C23H31N5O2/c1-18(2)28-21(29)23(27(22(28)30)12-9-19-7-5-4-6-8-19)10-13-26(14-11-23)17-20-15-24-25(3)16-20/h4-8,15-16,18H,9-14,17H2,1-3H3
• InChIKey: XMZZFLRQWFCBQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33221555
• LogD (pH = 7.4): 1.437369
• Log P: 2.1909354
• 摩尔折射率: 128.3814 cm^3
• 极化性: 44.915527 Å^3
• 极化表面积: 61.68 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: 1.88
• LOG S: -4.75
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5