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

• ChemBase编号: 382206
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(CC1CNCCC1)CC2)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)CC1CCCNC1
• InChI: InChI=1S/C21H31N3O3/c25-20-24(13-14-26-19-6-2-1-3-7-19)17-21(27-20)8-11-23(12-9-21)16-18-5-4-10-22-15-18/h1-3,6-7,18,22H,4-5,8-17H2
• InChIKey: NYCBGMCVJJZZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenoxyethyl)-8-(piperidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-phenoxyethyl)-8-(piperidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-phenoxyethyl)-8-(piperidin-3-ylmethyl)-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: 1
• LogD (pH = 5.5): -4.089238
• LogD (pH = 7.4): -1.9401597
• Log P: 1.6053702
• 摩尔折射率: 104.6824 cm^3
• 极化性: 41.396973 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.41
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6