ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate

• ChemBase编号: 355501
• 分子式: C26H39N5O4
• 平均质量: 485.61896
• 单一同位素质量: 485.30020475
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(C(=O)OCC)CC1)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C26H39N5O4/c1-4-35-25(34)29-13-8-22(9-14-29)28-16-10-26(11-17-28)23(32)30(19-21-6-5-12-27-18-21)24(33)31(26)15-7-20(2)3/h5-6,12,18,20,22H,4,7-11,13-17,19H2,1-3H3
• InChIKey: FPNNYVYUDYFDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[1-(3-methylbutyl)-2,4-dioxo-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]dec-8-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7070441
• LogD (pH = 7.4): -0.07734666
• Log P: 1.5996033
• 摩尔折射率: 133.3028 cm^3
• 极化性: 51.783924 Å^3
• 极化表面积: 86.29 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: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.87
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5