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

• ChemBase编号: 337530
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Oc2ccccc2)ccc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)Oc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C30H34N4O3/c1-23(2)20-34-29(36)33(22-25-10-6-7-16-31-25)28(35)30(34)14-17-32(18-15-30)21-24-9-8-13-27(19-24)37-26-11-4-3-5-12-26/h3-13,16,19,23H,14-15,17-18,20-22H2,1-2H3
• InChIKey: WTQIHJOXDRNQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-8-[(3-phenoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-8-[(3-phenoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-(3-phenoxybenzyl)-3-(2-pyridinylmethyl)-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): 1.4972408
• LogD (pH = 7.4): 3.2786808
• Log P: 4.309421
• 摩尔折射率: 142.8615 cm^3
• 极化性: 55.774643 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: 4.65
• LOG S: -5.38
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7