1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 624859
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H33N3O4/c1-32-18-15-29-25(31)28(19-21-7-4-6-20-5-2-3-8-23(20)21)24(30)26(29)11-13-27(14-12-26)22-9-16-33-17-10-22/h2-8,22H,9-19H2,1H3
• InChIKey: WNXGLMRFCIJUFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(1-naphthylmethyl)-8-(tetrahydro-2H-pyran-4-yl)-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): -1.4974009
• LogD (pH = 7.4): -0.19017676
• Log P: 1.8802454
• 摩尔折射率: 126.9122 cm^3
• 极化性: 50.432224 Å^3
• 极化表面积: 62.32 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: 1.58
• LOG S: -2.93
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5