3-(2-phenoxyethyl)-8-[3-(pyrrolidin-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 433136
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCN1CCCC1)CC2)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)C(=O)CCN1CCCC1
• InChI: InChI=1S/C22H31N3O4/c26-20(8-13-23-11-4-5-12-23)24-14-9-22(10-15-24)18-25(21(27)29-22)16-17-28-19-6-2-1-3-7-19/h1-3,6-7H,4-5,8-18H2
• InChIKey: STHWAEQVGSSWLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenoxyethyl)-8-[3-(pyrrolidin-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-phenoxyethyl)-8-[3-(pyrrolidin-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-phenoxyethyl)-8-(3-pyrrolidin-1-ylpropanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.147626
• LogD (pH = 7.4): -0.8147777
• Log P: 1.2206575
• 摩尔折射率: 109.7474 cm^3
• 极化性: 42.936428 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: 2.74
• LOG S: -4.47
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7