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

• ChemBase编号: 627081
• 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)Cc1ccncc1)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C28H31N5O2/c34-26-28(12-18-31(19-13-28)21-25-10-15-29-16-11-25)33(22-24-6-2-1-3-7-24)27(35)32(26)17-5-9-23-8-4-14-30-20-23/h1-4,6-8,10-11,14-16,20H,5,9,12-13,17-19,21-22H2
• InChIKey: VWAZWPAGQBIYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-[3-(pyridin-3-yl)propyl]-8-(pyridin-4-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-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(4-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): -0.09021937
• LogD (pH = 7.4): 1.7751572
• Log P: 2.7233894
• 摩尔折射率: 135.2104 cm^3
• 极化性: 52.29912 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