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

• ChemBase编号: 735408
• 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(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1ccccn1)C
• InChI: InChI=1S/C27H33N5O2/c1-20(2)16-32-26(34)31(19-22-8-6-7-13-28-22)25(33)27(32)11-14-30(15-12-27)18-21-17-29(3)24-10-5-4-9-23(21)24/h4-10,13,17,20H,11-12,14-16,18-19H2,1-3H3
• InChIKey: LDDYNVYYDRZOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-methylindol-3-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-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

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18219784
• LogD (pH = 7.4): 1.3123748
• Log P: 3.1315718
• 摩尔折射率: 132.6039 cm^3
• 极化性: 52.41767 Å^3
• 极化表面积: 61.68 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.12
• 极化表面积: 61.68 Å^2