1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[2.5]octane

• ChemBase编号: 489657
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(C(=O)N2CCC3(C(C(=O)N4C[C@@H](O[C@@H](C4)C)C)C3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC2(CC1)CC2C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C22H34N4O3/c1-14(2)9-17-10-19(24-23-17)21(28)25-7-5-22(6-8-25)11-18(22)20(27)26-12-15(3)29-16(4)13-26/h10,14-16,18H,5-9,11-13H2,1-4H3,(H,23,24)/t15-,16+,18?
• InChIKey: KIOHGCCKXZFHQL-BYICEURKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octane
• 别名: 1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• Acid pKa: 9.753213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5102836
• LogD (pH = 7.4): 1.5085514
• Log P: 1.5104272
• 摩尔折射率: 111.9938 cm^3
• 极化性: 42.78727 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.76
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3