(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 659634
• 分子式: C23H30N6
• 平均质量: 390.5245
• 单一同位素质量: 390.25319499
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C23H30N6/c1-18-23(25-17-24-18)16-27-11-21-6-7-22(15-27)28(13-21)12-19-4-2-5-20(10-19)14-29-9-3-8-26-29/h2-5,8-10,17,21-22H,6-7,11-16H2,1H3,(H,24,25)/t21-,22+/m0/s1
• InChIKey: RGLJJHKJRFTYHR-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[3-(1H-pyrazol-1-ylmethyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3776515
• LogD (pH = 7.4): 1.2407535
• Log P: 2.1415558
• 摩尔折射率: 128.0246 cm^3
• 极化性: 44.838875 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.07
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6