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

• ChemBase编号: 582712
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(CO)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H33N3O4/c1-19(18-29)26-13-10-25(11-14-26)23(30)27(24(31)28(25)12-5-15-32-2)17-20-8-9-21-6-3-4-7-22(21)16-20/h3-4,6-9,16,19,29H,5,10-15,17-18H2,1-2H3
• InChIKey: ACLSXJQSGCZNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-hydroxypropan-2-yl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-hydroxypropan-2-yl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-1-methylethyl)-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: 15.12156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3506855
• LogD (pH = 7.4): 0.3407418
• Log P: 1.705492
• 摩尔折射率: 124.0132 cm^3
• 极化性: 49.245945 Å^3
• 极化表面积: 73.32 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: 1.95
• LOG S: -3.59
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7