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

• ChemBase编号: 661653
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)CCCc1cccnc1
• InChI: InChI=1S/C24H31N5O3/c1-32-17-16-29-23(31)28(13-3-5-20-4-2-10-26-18-20)22(30)24(29)8-14-27(15-9-24)19-21-6-11-25-12-7-21/h2,4,6-7,10-12,18H,3,5,8-9,13-17,19H2,1H3
• InChIKey: UPBVSZUAAZHBIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.848736
• LogD (pH = 7.4): 0.01736369
• Log P: 0.95194066
• 摩尔折射率: 121.6413 cm^3
• 极化性: 47.08893 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.41
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8