3-methyl-8-[2-(3-phenylpyrrolidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 518864
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN1CC(CC1)c1ccccc1)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-21-15-20(26-19(21)25)8-11-23(12-9-20)18(24)14-22-10-7-17(13-22)16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3
• InChIKey: VOZHGPGSEFSZGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7404898
• LogD (pH = 7.4): 0.032420643
• Log P: 0.83837193
• 摩尔折射率: 99.0624 cm^3
• 极化性: 38.490017 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.05
• LOG S: -3.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3