1-ethyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 340839
• 分子式: C24H28N4O5
• 平均质量: 452.50292
• 单一同位素质量: 452.20597002
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(OC)c2c(c1)OCO2)Cc1ccccn1
• InChI: InChI=1S/C24H28N4O5/c1-3-28-23(30)27(15-18-6-4-5-9-25-18)22(29)24(28)7-10-26(11-8-24)14-17-12-19(31-2)21-20(13-17)32-16-33-21/h4-6,9,12-13H,3,7-8,10-11,14-16H2,1-2H3
• InChIKey: ZVKHOLDCDVICAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0407852
• LogD (pH = 7.4): 0.7327563
• Log P: 1.3872008
• 摩尔折射率: 119.8552 cm^3
• 极化性: 46.7847 Å^3
• 极化表面积: 84.44 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: 7
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.38
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 4