N-cyclopropyl-2-[2-oxo-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]acetamide

• ChemBase编号: 763461
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(CC(=O)NC1CC1)CC2
• Canonical SMILES: O=C(NC1CC1)CN1CCC2(CC1)OC(=O)N(C2)CC(c1ccccc1)C
• InChI: InChI=1S/C21H29N3O3/c1-16(17-5-3-2-4-6-17)13-24-15-21(27-20(24)26)9-11-23(12-10-21)14-19(25)22-18-7-8-18/h2-6,16,18H,7-15H2,1H3,(H,22,25)
• InChIKey: HUWMJQGFWLMDOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.227682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16991098
• LogD (pH = 7.4): 1.3325074
• Log P: 1.5537933
• 摩尔折射率: 103.1085 cm^3
• 极化性: 40.40492 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6