3-(2-phenylethyl)-8-(pyrrolidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 776392
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)N(CC2(O1)CCN(CC1CNCC1)CC2)CCc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCc1ccccc1)CCN(CC2)CC1CNCC1
• InChI: InChI=1S/C20H29N3O2/c24-19-23(11-7-17-4-2-1-3-5-17)16-20(25-19)8-12-22(13-9-20)15-18-6-10-21-14-18/h1-5,18,21H,6-16H2
• InChIKey: YPCVMIUXAGPJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-8-(pyrrolidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-phenylethyl)-8-(pyrrolidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-phenylethyl)-8-(pyrrolidin-3-ylmethyl)-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: 1
• LogD (pH = 5.5): -4.125141
• LogD (pH = 7.4): -2.2936628
• Log P: 1.5298861
• 摩尔折射率: 98.8968 cm^3
• 极化性: 38.877705 Å^3
• 极化表面积: 44.81 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: 2.63
• LOG S: -2.94
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5