4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidine

• ChemBase编号: 752389
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C21H26N4OS/c26-21(19-17-14-1-2-15(9-14)18(17)19)24-6-3-13(4-7-24)20-22-5-8-25(20)10-16-11-27-12-23-16/h5,8,11-15,17-19H,1-4,6-7,9-10H2/t14-,15+,17+,18-,19-
• InChIKey: NCFKBXUPTQLVBO-BKPSIGNASA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]piperidine
• IUPAC传统名: 4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]-1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]piperidine
• 别名: 4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-[(1R*,2S*,3r,4R*,5S*)-tricyclo[3.2.1.0~2,4~]oct-3-ylcarbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1697006
• LogD (pH = 7.4): 1.7973709
• Log P: 1.824764
• 摩尔折射率: 104.2367 cm^3
• 极化性: 40.357807 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4