1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(3,3,5,5-tetramethylcyclohexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 315607
• 分子式: C27H42N4O3
• 平均质量: 470.64738
• 单一同位素质量: 470.32569122
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CC(CC(C1)(C)C)(C)C)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CC(C)(C)CC(C1)(C)C)Cc1ccccn1
• InChI: InChI=1S/C27H42N4O3/c1-25(2)17-22(18-26(3,4)20-25)29-14-10-27(11-15-29)23(32)30(19-21-9-6-7-12-28-21)24(33)31(27)13-8-16-34-5/h6-7,9,12,22H,8,10-11,13-20H2,1-5H3
• InChIKey: WCQMVIQYJQOAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(3,3,5,5-tetramethylcyclohexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(3,3,5,5-tetramethylcyclohexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-8-(3,3,5,5-tetramethylcyclohexyl)-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): -0.6826976
• LogD (pH = 7.4): -0.24851625
• Log P: 2.8267448
• 摩尔折射率: 133.2344 cm^3
• 极化性: 52.392338 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.63
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6