(1S,5R)-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 483878
• 分子式: C19H29N5S
• 平均质量: 359.53206
• 单一同位素质量: 359.21436695
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)C
• InChI: InChI=1S/C19H29N5S/c1-14(2)5-16-6-17(22-21-16)10-24-8-15-3-4-19(24)11-23(7-15)9-18-12-25-13-20-18/h6,12-15,19H,3-5,7-11H2,1-2H3,(H,21,22)/t15-,19+/m0/s1
• InChIKey: FNUKAOWAKFCXTQ-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.354522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43454793
• LogD (pH = 7.4): 2.149922
• Log P: 2.6359134
• 摩尔折射率: 103.7595 cm^3
• 极化性: 39.95463 Å^3
• 极化表面积: 48.05 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: 1.76
• LOG S: -2.32
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6