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

• ChemBase编号: 718747
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: COCC(N1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CCCc1cccnc1)C
• InChI: InChI=1S/C26H34N4O3/c1-21(20-33-2)28-16-12-26(13-17-28)24(31)29(15-7-11-22-10-6-14-27-18-22)25(32)30(26)19-23-8-4-3-5-9-23/h3-6,8-10,14,18,21H,7,11-13,15-17,19-20H2,1-2H3
• InChIKey: ANYCPBWVEOSTOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(1-methoxypropan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(1-methoxypropan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(2-methoxy-1-methylethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6348087
• LogD (pH = 7.4): 1.1066711
• Log P: 2.586188
• 摩尔折射率: 128.217 cm^3
• 极化性: 49.82198 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.71
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8