N-cyclopropyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 609652
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: C1(=O)N(CC(=O)N(C2CC2)Cc2nccs2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C16H22N4O3S/c21-14(20(12-1-2-12)9-13-18-7-8-24-13)10-19-11-16(23-15(19)22)3-5-17-6-4-16/h7-8,12,17H,1-6,9-11H2
• InChIKey: GAKWZIRKOITRJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.282398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7245955
• LogD (pH = 7.4): -2.7868183
• Log P: -0.5272534
• 摩尔折射率: 88.0193 cm^3
• 极化性: 34.592102 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.79
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5