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

• ChemBase编号: 749347
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O2/c1-27-24(31)29(14-4-5-19-8-12-26-13-9-19)23(30)25(27)10-15-28(16-11-25)22-17-20-6-2-3-7-21(20)18-22/h2-3,6-9,12-13,22H,4-5,10-11,14-18H2,1H3
• InChIKey: PIUPYZNTPPHPIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8684862
• LogD (pH = 7.4): 0.608333
• Log P: 2.6049054
• 摩尔折射率: 120.4895 cm^3
• 极化性: 46.405045 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -4.8
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5