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

• ChemBase编号: 745607
• 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)Cc1ncccc1)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C28H31N5O2/c34-26-28(13-18-31(19-14-28)22-25-12-4-5-16-30-25)33(21-24-8-2-1-3-9-24)27(35)32(26)17-7-11-23-10-6-15-29-20-23/h1-6,8-10,12,15-16,20H,7,11,13-14,17-19,21-22H2
• InChIKey: BHOCZGBPLOGWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(pyridin-2-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(pyridin-2-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(2-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): 0.7747114
• LogD (pH = 7.4): 2.4794588
• Log P: 2.8048613
• 摩尔折射率: 134.6882 cm^3
• 极化性: 52.300224 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: -4.45
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8