3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 859873
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccnc1)CC(C)C
• InChI: InChI=1S/C25H32N4O3/c1-19(2)16-29-24(31)28(18-20-6-8-22(32-3)9-7-20)23(30)25(29)10-13-27(14-11-25)17-21-5-4-12-26-15-21/h4-9,12,15,19H,10-11,13-14,16-18H2,1-3H3
• InChIKey: QJKXRYSHKFMVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(4-methoxybenzyl)-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): -0.05731972
• LogD (pH = 7.4): 1.7171903
• Log P: 2.5699906
• 摩尔折射率: 123.6061 cm^3
• 极化性: 47.96181 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: 2.47
• LOG S: -2.93
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5