(1S,5R)-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 629540
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H21N5OS/c25-19(17-7-21-24-6-2-1-3-18(17)24)23-9-14-4-5-16(23)11-22(8-14)10-15-12-26-13-20-15/h1-3,6-7,12-14,16H,4-5,8-11H2/t14-,16+/m0/s1
• InChIKey: DQCYDIBCEMHWDX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6119541
• LogD (pH = 7.4): 1.6276672
• Log P: 1.6831189
• 摩尔折射率: 112.02 cm^3
• 极化性: 38.963448 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 0.31
• LOG S: -3.45
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3