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

• ChemBase编号: 606494
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C28H31N5O2/c34-26-28(12-17-31(18-13-28)21-25-10-5-15-30-20-25)33(22-24-7-2-1-3-8-24)27(35)32(26)16-6-11-23-9-4-14-29-19-23/h1-5,7-10,14-15,19-20H,6,11-13,16-18,21-22H2
• InChIKey: MNCMNMZULLGFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-[3-(pyridin-3-yl)propyl]-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-[3-(pyridin-3-yl)propyl]-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(3-pyridinylmethyl)-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): -0.009687604
• LogD (pH = 7.4): 1.8559879
• Log P: 2.7233894
• 摩尔折射率: 135.2104 cm^3
• 极化性: 52.299377 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -4.08
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8