2-[2-(benzyloxy)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 645821
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)COCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)COCc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-19(15-26-14-18-5-2-1-3-6-18)23-12-10-21(16-23)9-4-11-22(20(21)25)13-17-7-8-17/h1-3,5-6,17H,4,7-16H2
• InChIKey: SXUXGKDYCFYZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(benzyloxy)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(benzyloxy)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(benzyloxy)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 19.798002
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6999004
• LogD (pH = 7.4): 1.6999017
• Log P: 1.6999017
• 摩尔折射率: 99.8802 cm^3
• 极化性: 38.873367 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.14
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6