1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 750298
• 分子式: C29H38N4O2
• 平均质量: 474.63762
• 单一同位素质量: 474.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(CC1)cccc3)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C1CCc2c(C1)cccc2)CCCc1cccnc1)C
• InChI: InChI=1S/C29H38N4O2/c1-22(2)21-33-28(35)32(16-6-8-23-7-5-15-30-20-23)27(34)29(33)13-17-31(18-14-29)26-12-11-24-9-3-4-10-25(24)19-26/h3-5,7,9-10,15,20,22,26H,6,8,11-14,16-19,21H2,1-2H3
• InChIKey: RJQQJIRSNMMPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-[3-(3-pyridinyl)propyl]-8-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): 0.80963373
• LogD (pH = 7.4): 2.1651764
• Log P: 4.2937775
• 摩尔折射率: 138.8347 cm^3
• 极化性: 53.77632 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.73
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6