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

• ChemBase编号: 379693
• 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(CC2)Cc1ccncc1)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H30N4O3/c1-34-18-17-31-26(33)30(20-23-7-4-6-22-5-2-3-8-24(22)23)25(32)27(31)11-15-29(16-12-27)19-21-9-13-28-14-10-21/h2-10,13-14H,11-12,15-20H2,1H3
• InChIKey: DPXLBYJTTDVBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(1-naphthylmethyl)-8-(4-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): -0.28236142
• LogD (pH = 7.4): 1.4926143
• Log P: 2.42586
• 摩尔折射率: 130.8924 cm^3
• 极化性: 51.80298 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: -3.13
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6