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

• ChemBase编号: 518349
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C26H31N5O3/c1-34-16-6-13-31-25(33)30(19-21-8-4-5-12-27-21)24(32)26(31)10-14-29(15-11-26)18-22-17-20-7-2-3-9-23(20)28-22/h2-5,7-9,12,17,28H,6,10-11,13-16,18-19H2,1H3
• InChIKey: CSWJFEMYYPYJBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2282802
• LogD (pH = 7.4): 0.55147827
• Log P: 1.596578
• 摩尔折射率: 129.7494 cm^3
• 极化性: 51.338615 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.7
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7