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

• ChemBase编号: 693798
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H32N4O3/c1-37-18-17-34-29(36)33(21-23-9-6-8-22-7-2-3-10-25(22)23)28(35)30(34)13-15-32(16-14-30)20-24-19-31-27-12-5-4-11-26(24)27/h2-12,19,31H,13-18,20-21H2,1H3
• InChIKey: YPCXBSKQGIRDER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.973127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4692119
• LogD (pH = 7.4): 1.981389
• Log P: 3.7422943
• 摩尔折射率: 144.1358 cm^3
• 极化性: 57.944366 Å^3
• 极化表面积: 68.88 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: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.87
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 6