3-ethyl-8-[(3S)-3-hydroxy-3-phenylpropyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 376723
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(=O)N(CC2(O1)CCN(CC[C@@H](c1ccccc1)O)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)CC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C18H26N2O3/c1-2-20-14-18(23-17(20)22)9-12-19(13-10-18)11-8-16(21)15-6-4-3-5-7-15/h3-7,16,21H,2,8-14H2,1H3/t16-/m0/s1
• InChIKey: MABIEDXBIWLZNO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(3S)-3-hydroxy-3-phenylpropyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[(3S)-3-hydroxy-3-phenylpropyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(3S)-3-hydroxy-3-phenylpropyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.443497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6926439
• LogD (pH = 7.4): 0.015364754
• Log P: 1.3263108
• 摩尔折射率: 89.4437 cm^3
• 极化性: 35.01217 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.09
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5