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

• ChemBase编号: 858946
• 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)Cc1ncccc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccn1)CCCc1cccnc1
• InChI: InChI=1S/C24H31N5O3/c1-32-17-16-29-23(31)28(13-5-7-20-6-4-11-25-18-20)22(30)24(29)9-14-27(15-10-24)19-21-8-2-3-12-26-21/h2-4,6,8,11-12,18H,5,7,9-10,13-17,19H2,1H3
• InChIKey: CJBUCBNWDBZILG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-(pyridin-2-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-(pyridin-2-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-(2-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): -0.9819506
• LogD (pH = 7.4): 0.71602184
• Log P: 1.0334126
• 摩尔折射率: 121.1191 cm^3
• 极化性: 47.090008 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: -2.88
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8