(1R,5R)-3-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 852710
• 分子式: C17H25ClN4O
• 平均质量: 336.8596
• 单一同位素质量: 336.17168912
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H25ClN4O/c1-11-15(18)16(19-20(11)2)17(23)22-9-13-5-6-14(10-22)21(8-13)7-12-3-4-12/h12-14H,3-10H2,1-2H3/t13-,14-/m1/s1
• InChIKey: VVGCASGUUWIFRG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.991871
• LogD (pH = 7.4): 0.6884006
• Log P: 2.0863376
• 摩尔折射率: 103.2292 cm^3
• 极化性: 35.037853 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3