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

• ChemBase编号: 484153
• 分子式: C32H35N5O2
• 平均质量: 521.6526
• 单一同位素质量: 521.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C32H35N5O2/c1-34-23-27(28-13-5-6-14-29(28)34)24-35-19-15-32(16-20-35)30(38)36(18-8-12-25-11-7-17-33-21-25)31(39)37(32)22-26-9-3-2-4-10-26/h2-7,9-11,13-14,17,21,23H,8,12,15-16,18-20,22,24H2,1H3
• InChIKey: OPOPEKUJCPFDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(1-methyl-1H-indol-3-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(1-methylindol-3-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-[(1-methyl-1H-indol-3-yl)methyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86871475
• LogD (pH = 7.4): 2.4285436
• Log P: 4.2634997
• 摩尔折射率: 153.3505 cm^3
• 极化性: 60.18959 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -6.46
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 8