1-(2-methoxyethyl)-8-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 351737
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C24H30N4O3/c1-31-17-16-28-23(30)27(19-21-8-5-12-25-18-21)22(29)24(28)10-14-26(15-11-24)13-9-20-6-3-2-4-7-20/h2-8,12,18H,9-11,13-17,19H2,1H3
• InChIKey: SBHYDVRYJIRFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-(2-phenylethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6002245
• LogD (pH = 7.4): 0.007865487
• Log P: 1.7250445
• 摩尔折射率: 119.1972 cm^3
• 极化性: 46.06422 Å^3
• 极化表面积: 65.98 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: 1.46
• LOG S: -3.0
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7