3-[2-(dimethylamino)ethyl]-8-(3-propyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 713729
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(C)C)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C18H29N5O3/c1-4-5-15-14(12-19-20-15)16(24)22-8-6-18(7-9-22)13-23(17(25)26-18)11-10-21(2)3/h12H,4-11,13H2,1-3H3,(H,19,20)
• InChIKey: LZGSJEJPTYVIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(3-propyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(3-propyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.472615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.356232
• LogD (pH = 7.4): -0.6002881
• Log P: 0.4957768
• 摩尔折射率: 99.7222 cm^3
• 极化性: 37.69619 Å^3
• 极化表面积: 81.77 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: 0.87
• LOG S: -2.59
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6