(1S,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 842988
• 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)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)(C)C
• InChI: InChI=1S/C19H29N5S/c1-19(2,3)18-6-15(21-22-18)10-24-8-14-4-5-17(24)11-23(7-14)9-16-12-25-13-20-16/h6,12-14,17H,4-5,7-11H2,1-3H3,(H,21,22)/t14-,17+/m0/s1
• InChIKey: VSYRNHPIOUTTBN-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-tert-butyl-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-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-tert-butyl-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

• Log P: 2.6472993
• 摩尔折射率: 103.4796 cm^3
• 极化性: 39.953808 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.914933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49097952
• LogD (pH = 7.4): 2.1921756

Provided by Chembridge

• Log P: 1.58
• LOG S: -2.16
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1