(1S,6R)-9-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 594471
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H20N6O2/c26-18-8-13-5-6-14(9-20-18)25(13)19(27)16-7-12(22-23-16)10-24-11-21-15-3-1-2-4-17(15)24/h1-4,7,11,13-14H,5-6,8-10H2,(H,20,26)(H,22,23)/t13-,14+/m1/s1
• InChIKey: QIFHFFLVKXUCBF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[5-(1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[5-(1H-benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 9.458288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3160965
• LogD (pH = 7.4): 0.59182256
• Log P: 0.6012172
• 摩尔折射率: 98.9578 cm^3
• 极化性: 38.300224 Å^3
• 极化表面积: 95.91 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: 4
• 质子供体: 2
• Log P: -1.98
• LOG S: -1.48
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3