8-[2-(benzyloxy)acetyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 843663
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)COCc1ccccc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)COCc1ccccc1)C
• InChI: InChI=1S/C20H29N3O4/c1-21(2)12-13-23-16-20(27-19(23)25)8-10-22(11-9-20)18(24)15-26-14-17-6-4-3-5-7-17/h3-7H,8-16H2,1-2H3
• InChIKey: JTUKYXNRYGSJAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.806116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2405646
• LogD (pH = 7.4): -0.48473248
• Log P: 0.6112953
• 摩尔折射率: 102.6109 cm^3
• 极化性: 39.994488 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.79
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7