methyl N-{1-oxo-1-[3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}carbamate

• ChemBase编号: 451136
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(NC(=O)OC)C)CC2)CCc1ccccc1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1)C
• InChI: InChI=1S/C22H31N3O4/c1-17(23-21(28)29-2)20(27)24-14-11-22(12-15-24)10-8-19(26)25(16-22)13-9-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3,(H,23,28)
• InChIKey: JANIXXAZVHFDLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{1-oxo-1-[3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}carbamate
• IUPAC传统名: methyl N-{1-oxo-1-[3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}carbamate
• 别名: methyl {1-methyl-2-oxo-2-[3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undec-9-yl]ethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.517451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3975134
• LogD (pH = 7.4): 1.3975133
• Log P: 1.3975136
• 摩尔折射率: 109.71 cm^3
• 极化性: 42.67447 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.28
• LOG S: -4.07
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6