8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 471650
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)C)CCCc1ccncc1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCCc1ccncc1
• InChI: InChI=1S/C27H34N4O4/c1-20(16-22-5-6-23-24(17-22)35-19-34-23)18-30-14-9-27(10-15-30)25(32)31(26(33)29(27)2)13-3-4-21-7-11-28-12-8-21/h5-8,11-12,17,20H,3-4,9-10,13-16,18-19H2,1-2H3
• InChIKey: GJLANRRBNZDDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5670046
• LogD (pH = 7.4): 0.8231412
• Log P: 2.9380248
• 摩尔折射率: 132.3492 cm^3
• 极化性: 51.527084 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.07
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8