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

• ChemBase编号: 784650
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C)Cc1ccccn1
• InChI: InChI=1S/C18H26N4O3/c1-20-11-7-18(8-12-20)16(23)21(14-15-6-3-4-9-19-15)17(24)22(18)10-5-13-25-2/h3-4,6,9H,5,7-8,10-14H2,1-2H3
• InChIKey: IIALHUJWBTZNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-8-methyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-8-methyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-8-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1591783
• LogD (pH = 7.4): -1.4251378
• Log P: -0.14665824
• 摩尔折射率: 94.1728 cm^3
• 极化性: 36.56798 Å^3
• 极化表面积: 65.98 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: -0.49
• LOG S: -1.23
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5