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

• ChemBase编号: 404539
• 分子式: C16H23ClN4O
• 平均质量: 322.83302
• 单一同位素质量: 322.15603906
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(c(n[nH]1)C)Cl
• Canonical SMILES: Cc1n[nH]c(c1Cl)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H23ClN4O/c1-10-14(17)15(19-18-10)16(22)21-8-12-4-5-13(9-21)20(7-12)6-11-2-3-11/h11-13H,2-9H2,1H3,(H,18,19)/t12-,13-/m1/s1
• InChIKey: UUUQMTKSJMOVJX-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(4-chloro-3-methyl-1H-pyrazole-5-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(4-chloro-5-methyl-2H-pyrazole-3-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)carbonyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.006282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6940554
• LogD (pH = 7.4): -0.119253285
• Log P: 0.3721222
• 摩尔折射率: 87.7045 cm^3
• 极化性: 33.284016 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.86
• LOG S: -3.14
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3