(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 835515
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)nc(sc1)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H25N3O2S/c1-14-21-19(13-26-14)20(24)23-11-16-3-6-17(23)12-22(10-16)9-15-4-7-18(25-2)8-5-15/h4-5,7-8,13,16-17H,3,6,9-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: NNKNMGVWKOIIPL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.037020307
• LogD (pH = 7.4): 1.7262924
• Log P: 2.4229536
• 摩尔折射率: 103.1542 cm^3
• 极化性: 39.62766 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.13
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4