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

• ChemBase编号: 706602
• 分子式: C31H34N4O3
• 平均质量: 510.62666
• 单一同位素质量: 510.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H34N4O3/c1-38-18-6-15-35-30(37)34(21-23-11-12-24-7-2-3-8-25(24)19-23)29(36)31(35)13-16-33(17-14-31)22-26-20-32-28-10-5-4-9-27(26)28/h2-5,7-12,19-20,32H,6,13-18,21-22H2,1H3
• InChIKey: KPSJDSFQCPUEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-3-ylmethyl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-3-ylmethyl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-3-ylmethyl)-1-(3-methoxypropyl)-3-(2-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): 0.5291712
• LogD (pH = 7.4): 2.0413477
• Log P: 3.8022542
• 摩尔折射率: 149.0012 cm^3
• 极化性: 59.789497 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.05
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 7