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

• ChemBase编号: 610427
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)C)CCCc1ccncc1
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCCc1ccncc1
• InChI: InChI=1S/C24H30N4O3/c1-26-23(30)28(14-4-6-19-8-12-25-13-9-19)22(29)24(26)10-15-27(16-11-24)18-20-5-3-7-21(17-20)31-2/h3,5,7-9,12-13,17H,4,6,10-11,14-16,18H2,1-2H3
• InChIKey: HVNKNXUQASBVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methoxyphenyl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-methoxyphenyl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-methoxybenzyl)-1-methyl-3-[3-(4-pyridinyl)propyl]-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): -0.942211
• LogD (pH = 7.4): 0.92205995
• Log P: 2.0589173
• 摩尔折射率: 119.2179 cm^3
• 极化性: 46.1232 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: 1.73
• LOG S: -3.49
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6