2-[2-(3-chlorophenoxy)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 487980
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)COc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H25ClN2O3/c21-16-3-1-4-17(11-16)26-13-18(24)23-10-8-20(14-23)7-2-9-22(19(20)25)12-15-5-6-15/h1,3-4,11,15H,2,5-10,12-14H2
• InChIKey: PJEHUZVMSNSKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-chlorophenoxy)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(3-chlorophenoxy)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-chlorophenoxy)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.576681
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.270497
• LogD (pH = 7.4): 2.2704983
• Log P: 2.2704983
• 摩尔折射率: 99.5811 cm^3
• 极化性: 38.91754 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.87
• LOG S: -4.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5