(1S,5R)-3-benzyl-6-(dimethyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 786974
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H25N3OS/c1-14-19(25-15(2)21-14)20(24)23-12-17-8-9-18(23)13-22(11-17)10-16-6-4-3-5-7-16/h3-7,17-18H,8-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: ZRUDDMFVASTEGL-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.116722435
• LogD (pH = 7.4): 1.656073
• Log P: 2.458584
• 摩尔折射率: 101.4386 cm^3
• 极化性: 38.863438 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.47
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3