1-(3-methoxypropyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 620445
• 分子式: C32H36N4O3
• 平均质量: 524.65324
• 单一同位素质量: 524.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C32H36N4O3/c1-33-22-27(28-10-5-6-11-29(28)33)23-34-17-14-32(15-18-34)30(37)35(31(38)36(32)16-7-19-39-2)21-24-12-13-25-8-3-4-9-26(25)20-24/h3-6,8-13,20,22H,7,14-19,21,23H2,1-2H3
• InChIKey: WRXDHXMXJVRQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-8-[(1-methylindol-3-yl)methyl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(2-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -6.21
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.72924477
• LogD (pH = 7.4): 2.2069528
• Log P: 4.0259304
• 质子受体: 4
• 摩尔折射率: 153.8979 cm^3
• 极化性: 61.55207 Å^3
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false