8-{2-[cyclopentyl(methyl)amino]acetyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 860960
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN(C1CCCC1)C)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C17H29N3O3/c1-3-19-13-17(23-16(19)22)8-10-20(11-9-17)15(21)12-18(2)14-6-4-5-7-14/h14H,3-13H2,1-2H3
• InChIKey: BMRIACFNZZWQQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[cyclopentyl(methyl)amino]acetyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{2-[cyclopentyl(methyl)amino]acetyl}-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(N-cyclopentyl-N-methylglycyl)-3-ethyl-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): -2.2043092
• LogD (pH = 7.4): -0.44807026
• Log P: 0.6453075
• 摩尔折射率: 88.1166 cm^3
• 极化性: 34.51325 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.25
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4