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

• ChemBase编号: 606492
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1Cc2c(C1)cccc2)CCCc1cccnc1
• InChI: InChI=1S/C27H34N4O3/c1-34-17-16-31-26(33)30(13-5-7-21-6-4-12-28-20-21)25(32)27(31)10-14-29(15-11-27)24-18-22-8-2-3-9-23(22)19-24/h2-4,6,8-9,12,20,24H,5,7,10-11,13-19H2,1H3
• InChIKey: VBQMGSKSUOYTFE-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87412274
• LogD (pH = 7.4): 0.6170509
• Log P: 2.55793
• 摩尔折射率: 131.533 cm^3
• 极化性: 50.78201 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -4.58
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7