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

• ChemBase编号: 720553
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccn1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H32N4O3/c1-35-18-6-15-32-27(34)31(20-22-10-11-23-7-2-3-8-24(23)19-22)26(33)28(32)12-16-30(17-13-28)21-25-9-4-5-14-29-25/h2-5,7-11,14,19H,6,12-13,15-18,20-21H2,1H3
• InChIKey: TWGMSYGRJJWQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-naphthylmethyl)-8-(2-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): 0.6443828
• LogD (pH = 7.4): 2.2512314
• Log P: 2.5672917
• 摩尔折射率: 135.2356 cm^3
• 极化性: 53.647335 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: 2.64
• LOG S: -4.16
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7