1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 720468
• 分子式: C27H40N4O3
• 平均质量: 468.6315
• 单一同位素质量: 468.31004116
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC1=C(CCCC1(C)C)C)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCC1=C(C)CCCC1(C)C)Cc1cccnc1
• InChI: InChI=1S/C27H40N4O3/c1-21-7-5-10-26(2,3)23(21)9-14-29-15-11-27(12-16-29)24(32)30(20-22-8-6-13-28-19-22)25(33)31(27)17-18-34-4/h6,8,13,19H,5,7,9-12,14-18,20H2,1-4H3
• InChIKey: PFMDRPSZULMCNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-8-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-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): -0.89153063
• LogD (pH = 7.4): 0.24719787
• Log P: 2.6176562
• 摩尔折射率: 134.4083 cm^3
• 极化性: 52.149483 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: 3.62
• LOG S: -3.65
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7