2-[4-(benzyloxy)butanoyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 740743
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C12(C(=O)N(CCC2)CC)CN(C(=O)CCCOCc2ccccc2)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)CCCOCc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-2-22-13-7-11-21(20(22)25)12-14-23(17-21)19(24)10-6-15-26-16-18-8-4-3-5-9-18/h3-5,8-9H,2,6-7,10-17H2,1H3
• InChIKey: IQVPHHZSNLDCKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(benzyloxy)butanoyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-(benzyloxy)butanoyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[4-(benzyloxy)butanoyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8018059
• LogD (pH = 7.4): 1.8018063
• Log P: 1.8018063
• 摩尔折射率: 102.1412 cm^3
• 极化性: 39.599396 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.03
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7