1-ethyl-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: 395851
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)CCCc1cccnc1
• InChI: InChI=1S/C27H33N5O2/c1-3-32-26(34)31(15-7-9-21-8-6-14-28-18-21)25(33)27(32)12-16-30(17-13-27)20-22-19-29(2)24-11-5-4-10-23(22)24/h4-6,8,10-11,14,18-19H,3,7,9,12-13,15-17,20H2,1-2H3
• InChIKey: GGSOGVCPLRKSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-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-ethyl-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-ethyl-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): -0.49330613
• LogD (pH = 7.4): 1.0755258
• Log P: 2.8958347
• 摩尔折射率: 133.4865 cm^3
• 极化性: 52.41899 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -5.28
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6