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

• ChemBase编号: 455640
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)CCCc1cccnc1)C
• InChI: InChI=1S/C25H33N5O2/c1-20(2)18-30-24(32)29(13-5-8-21-6-3-11-26-16-21)23(31)25(30)9-14-28(15-10-25)19-22-7-4-12-27-17-22/h3-4,6-7,11-12,16-17,20H,5,8-10,13-15,18-19H2,1-2H3
• InChIKey: XVHDKJPKUVXIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-(3-pyridinylmethyl)-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): -0.47654635
• LogD (pH = 7.4): 1.3890878
• Log P: 2.2432194
• 摩尔折射率: 124.342 cm^3
• 极化性: 48.23005 Å^3
• 极化表面积: 69.64 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: 1.77
• LOG S: -3.44
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7