1-methyl-8-[(2-methyl-1H-indol-3-yl)methyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 707612
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c([nH]c3c1cccc3)C)CC2)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C26H31N5O2/c1-19-22(21-7-3-4-8-23(21)28-19)18-30-16-11-26(12-17-30)24(32)31(25(33)29(26)2)15-5-6-20-9-13-27-14-10-20/h3-4,7-10,13-14,28H,5-6,11-12,15-18H2,1-2H3
• InChIKey: CGFFQPLKFSXLCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.183605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96603703
• LogD (pH = 7.4): 0.4921848
• Log P: 2.514912
• 摩尔折射率: 128.9909 cm^3
• 极化性: 50.576283 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.21
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6