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

• ChemBase编号: 461850
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CCCc1cccnc1
• InChI: InChI=1S/C27H33N5O3/c1-35-17-16-32-26(34)31(13-5-7-21-6-4-12-28-19-21)25(33)27(32)10-14-30(15-11-27)20-23-18-22-8-2-3-9-24(22)29-23/h2-4,6,8-9,12,18-19,29H,5,7,10-11,13-17,20H2,1H3
• InChIKey: HXMSXVRCWPGOMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71185213
• LogD (pH = 7.4): 1.1421659
• Log P: 2.1883762
• 摩尔折射率: 134.7622 cm^3
• 极化性: 53.18262 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.01
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 8