N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 609860
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C1(=O)N(CC(=O)N(CCCn2nc(cc2C)C)C)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C18H29N5O3/c1-14-11-15(2)23(20-14)10-4-9-21(3)16(24)12-22-13-18(26-17(22)25)5-7-19-8-6-18/h11,19H,4-10,12-13H2,1-3H3
• InChIKey: BNBDKTASFKMSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.420849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0289865
• LogD (pH = 7.4): -3.0883791
• Log P: -0.8287781
• 摩尔折射率: 109.2591 cm^3
• 极化性: 37.82395 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.63
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6