8-(1-methoxypropan-2-yl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 524404
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)C)CCc1ccccc1
• Canonical SMILES: COCC(N1CCC2(CC1)C(=O)N(C(=O)N2C)CCc1ccccc1)C
• InChI: InChI=1S/C20H29N3O3/c1-16(15-26-3)22-13-10-20(11-14-22)18(24)23(19(25)21(20)2)12-9-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3
• InChIKey: JSHYONKJTVPTIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methoxypropan-2-yl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-methoxypropan-2-yl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-methoxy-1-methylethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5201515
• LogD (pH = 7.4): 0.11159052
• Log P: 1.6348188
• 摩尔折射率: 101.1603 cm^3
• 极化性: 39.291096 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.71
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5