dimethyl({[(1R,5S,6R)-3-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase编号: 618044
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N1C[C@H]2[C@H]([C@@H]2CN(C)C)C1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1sc(nc1c1ccccc1)C)C
• InChI: InChI=1S/C19H23N3OS/c1-12-20-17(13-7-5-4-6-8-13)18(24-12)19(23)22-10-15-14(9-21(2)3)16(15)11-22/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16+
• InChIKey: RSGIRJWYXOACLV-PHZGNYQRSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6R)-3-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[(1R,5S,6R)-3-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-{(1R*,5S*,6r)-3-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbonyl]-3-azabicyclo[3.1.0]hex-6-yl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3070447
• LogD (pH = 7.4): -0.03757605
• Log P: 2.0831
• 摩尔折射率: 97.3353 cm^3
• 极化性: 38.46621 Å^3
• 极化表面积: 36.44 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: 0.68
• LOG S: -2.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4