3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(1-propylpiperidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 351369
• 分子式: C27H42N4O4
• 平均质量: 486.64678
• 单一同位素质量: 486.32060584
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(CC1)CCC)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCN(CC1)CCC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H42N4O4/c1-4-14-28-16-10-23(11-17-28)29-18-12-27(13-19-29)25(32)30(26(33)31(27)15-5-20-34-2)21-22-6-8-24(35-3)9-7-22/h6-9,23H,4-5,10-21H2,1-3H3
• InChIKey: DWGYSFRHKIQKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(1-propylpiperidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(1-propylpiperidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-(1-propyl-4-piperidinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.66985
• LogD (pH = 7.4): -1.1251345
• Log P: 1.7380075
• 摩尔折射率: 138.0388 cm^3
• 极化性: 53.654285 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.5
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6