1-(2-methoxyethyl)-8-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 351863
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(ccc1)cccc3)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C27H30N4O3/c1-34-17-16-31-26(33)30(19-21-6-5-13-28-18-21)25(32)27(31)11-14-29(15-12-27)20-23-9-4-8-22-7-2-3-10-24(22)23/h2-10,13,18H,11-12,14-17,19-20H2,1H3
• InChIKey: UOGZKUJNLULECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-(1-naphthylmethyl)-3-(3-pyridinylmethyl)-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): -0.9883297
• LogD (pH = 7.4): 0.47640225
• Log P: 2.42586
• 摩尔折射率: 130.8924 cm^3
• 极化性: 51.803207 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: 2.5
• LOG S: -2.89
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6