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

• ChemBase编号: 654775
• 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)Cc1cnccc1)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H32N4O3/c1-35-17-5-14-32-27(34)31(21-22-9-10-24-7-2-3-8-25(24)18-22)26(33)28(32)11-15-30(16-12-28)20-23-6-4-13-29-19-23/h2-4,6-10,13,18-19H,5,11-12,14-17,20-21H2,1H3
• InChIKey: GUSFINXGZSWUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-naphthylmethyl)-8-(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): -0.14149076
• LogD (pH = 7.4): 1.6330193
• Log P: 2.4858198
• 摩尔折射率: 135.7578 cm^3
• 极化性: 53.64648 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: -3.7
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7