{[(1R,5S,6S)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase编号: 826762
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1sc(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C19H25N3OS/c1-21(2)10-16-17-11-22(12-18(16)17)9-15-8-20-19(24-15)13-5-4-6-14(7-13)23-3/h4-8,16-18H,9-12H2,1-3H3/t16-,17-,18+
• InChIKey: OSKINTYFFNHGCM-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6S)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[(1R,5S,6S)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• 别名: 1-((1R*,5S*,6r)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-azabicyclo[3.1.0]hex-6-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.0425954
• LogD (pH = 7.4): -1.3033731
• Log P: 2.437463
• 摩尔折射率: 109.3661 cm^3
• 极化性: 39.0712 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.12
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6