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

• ChemBase编号: 557104
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C1(=O)N(CC(=O)N(Cc2n(ccn2)C)C2CC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C17H25N5O3/c1-20-9-8-19-14(20)10-22(13-2-3-13)15(23)11-21-12-17(25-16(21)24)4-6-18-7-5-17/h8-9,13,18H,2-7,10-12H2,1H3
• InChIKey: ZVXRNHGQIIUWLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.27735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.826557
• LogD (pH = 7.4): -3.3580623
• Log P: -1.0808401
• 摩尔折射率: 90.6624 cm^3
• 极化性: 35.355087 Å^3
• 极化表面积: 79.7 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: -0.02
• LOG S: -3.03
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5