8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 710061
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCO2)Cc1ccccn1
• InChI: InChI=1S/C26H32N4O4/c1-33-15-4-12-30-25(32)29(19-22-5-2-3-11-27-22)24(31)26(30)9-13-28(14-10-26)18-20-6-7-23-21(17-20)8-16-34-23/h2-3,5-7,11,17H,4,8-10,12-16,18-19H2,1H3
• InChIKey: STRXNXLFULCBQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-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): -1.4553008
• LogD (pH = 7.4): 0.3077511
• Log P: 1.4600321
• 摩尔折射率: 128.5582 cm^3
• 极化性: 49.70028 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.11
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7