(1R,2R,6S,7S)-4-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 455188
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C)C
• InChI: InChI=1S/C19H25N5O2/c1-10-18(11(2)22(3)20-10)14-7-15(23(4)21-14)19(25)24-8-12-13(9-24)17-6-5-16(12)26-17/h7,12-13,16-17H,5-6,8-9H2,1-4H3/t12-,13+,16+,17-
• InChIKey: FDRXLMMQMZIJMT-GANFFNEQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazol-5-yl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4424749
• LogD (pH = 7.4): 0.44348824
• Log P: 0.44350117
• 摩尔折射率: 120.6348 cm^3
• 极化性: 38.035103 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.33
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 2