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

• ChemBase编号: 751274
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1ccccn1
• InChI: InChI=1S/C25H29N5O2/c1-3-30-24(32)29(18-20-8-6-7-13-26-20)23(31)25(30)11-14-28(15-12-25)17-19-16-27(2)22-10-5-4-9-21(19)22/h4-10,13,16H,3,11-12,14-15,17-18H2,1-2H3
• InChIKey: AGHVHWYLDVEPJT-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-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(1-methylindol-3-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(2-pyridinylmethyl)-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): -1.0696932
• LogD (pH = 7.4): 0.4248794
• Log P: 2.2440767
• 摩尔折射率: 123.6083 cm^3
• 极化性: 48.7297 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 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: -4.54
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4