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

• ChemBase编号: 347545
• 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)Cc1ncccc1)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccn1)CCCc1cccnc1)C
• InChI: InChI=1S/C25H33N5O2/c1-20(2)18-30-24(32)29(14-6-8-21-7-5-12-26-17-21)23(31)25(30)10-15-28(16-11-25)19-22-9-3-4-13-27-22/h3-5,7,9,12-13,17,20H,6,8,10-11,14-16,18-19H2,1-2H3
• InChIKey: IIPOOXMGKRHOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-(2-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): 0.30932716
• LogD (pH = 7.4): 2.0073001
• Log P: 2.3246913
• 摩尔折射率: 123.8198 cm^3
• 极化性: 48.230892 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: -3.81
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7