2-(cyclopropylmethyl)-9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 729059
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](Cc1ccccc1)O)CC2)CC1CC1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C22H30N2O3/c25-19(14-17-4-2-1-3-5-17)21(27)23-12-10-22(11-13-23)9-8-20(26)24(16-22)15-18-6-7-18/h1-5,18-19,25H,6-16H2/t19-/m0/s1
• InChIKey: VRYWIYNGHJLZQC-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.080728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4900265
• LogD (pH = 7.4): 1.4900261
• Log P: 1.490027
• 摩尔折射率: 104.1785 cm^3
• 极化性: 40.64458 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5