1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 616475
• 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)Cc1ccncc1)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)C(C)C
• InChI: InChI=1S/C25H32N4O3/c1-19(2)29-23(30)25(11-16-27(17-12-25)18-21-8-13-26-14-9-21)28(24(29)31)15-10-20-4-6-22(32-3)7-5-20/h4-9,13-14,19H,10-12,15-18H2,1-3H3
• InChIKey: FAWVCVHEJNBMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-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): -0.32049054
• LogD (pH = 7.4): 1.454485
• Log P: 2.3877316
• 摩尔折射率: 123.7843 cm^3
• 极化性: 47.963688 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: 2.18
• LOG S: -3.46
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5