3-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 545136
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C1(=O)N(CC(=O)N2CCN(c3ccccc3)CCC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C20H28N4O3/c25-18(15-24-16-20(27-19(24)26)7-9-21-10-8-20)23-12-4-11-22(13-14-23)17-5-2-1-3-6-17/h1-3,5-6,21H,4,7-16H2
• InChIKey: POTUVQIGAMQSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.374313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9317615
• LogD (pH = 7.4): -1.9117719
• Log P: 0.34894925
• 摩尔折射率: 103.0741 cm^3
• 极化性: 39.71616 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.32
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3