(1S,5R)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 723449
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N5O3S/c1-12-17(13(2)21-20-12)27(25,26)23-10-14-3-4-16(23)11-22(9-14)18(24)15-5-7-19-8-6-15/h5-8,14,16H,3-4,9-11H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: AUXJFAGVSUNUMQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 10.977217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.060686655
• LogD (pH = 7.4): -0.057805263
• Log P: -0.05765372
• 摩尔折射率: 102.0942 cm^3
• 极化性: 38.984543 Å^3
• 极化表面积: 99.26 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.49
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 2