methyl N-{1-oxo-1-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl}carbamate

• ChemBase编号: 346714
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(NC(=O)OC)C)CC2)CCCc1ccccc1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C22H31N3O4/c1-17(23-21(28)29-2)20(27)24-13-10-22(11-14-24)15-19(26)25(16-22)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,23,28)
• InChIKey: OPVKBIWHHWHAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{1-oxo-1-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl}carbamate
• IUPAC传统名: methyl N-{1-oxo-1-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl}carbamate
• 别名: methyl {1-methyl-2-oxo-2-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]dec-8-yl]ethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.462449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3975132
• LogD (pH = 7.4): 1.3975133
• Log P: 1.3975136
• 摩尔折射率: 109.71 cm^3
• 极化性: 42.674637 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.25
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7