N-benzyl-N-cyclopentyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 587267
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(=O)N(CC(=O)N(Cc2ccccc2)C2CCCC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccccc1)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C21H29N3O3/c25-19(15-23-16-21(27-20(23)26)10-12-22-13-11-21)24(18-8-4-5-9-18)14-17-6-2-1-3-7-17/h1-3,6-7,18,22H,4-5,8-16H2
• InChIKey: KXGZCIOKGSRSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-cyclopentyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-benzyl-N-cyclopentyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-benzyl-N-cyclopentyl-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.306747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.567224
• LogD (pH = 7.4): -0.6296377
• Log P: 1.6299247
• 摩尔折射率: 102.6859 cm^3
• 极化性: 40.40331 Å^3
• 极化表面积: 61.88 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: 2.88
• LOG S: -4.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5