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

• ChemBase编号: 348563
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(CC1)cccc3)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C1CCc2c(C1)cccc2)Cc1ccccn1)C
• InChI: InChI=1S/C27H34N4O2/c1-20(2)18-31-26(33)30(19-23-9-5-6-14-28-23)25(32)27(31)12-15-29(16-13-27)24-11-10-21-7-3-4-8-22(21)17-24/h3-9,14,20,24H,10-13,15-19H2,1-2H3
• InChIKey: QAVRSDKFGGLHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(2-pyridinylmethyl)-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): 0.23324671
• LogD (pH = 7.4): 1.51453
• Log P: 3.6420193
• 摩尔折射率: 128.9565 cm^3
• 极化性: 50.08932 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -5.03
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4