dimethyl({[(1R,5S,6S)-3-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase编号: 858701
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1oc(Sc2n(cnn2)C)cc1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C16H23N5OS/c1-19(2)7-12-13-8-21(9-14(12)13)6-11-4-5-15(22-11)23-16-18-17-10-20(16)3/h4-5,10,12-14H,6-9H2,1-3H3/t12-,13-,14+
• InChIKey: RCBTXIICBSEJNH-ZSOGYDGISA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6S)-3-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[(1R,5S,6S)-3-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-[(1R*,5S*,6r)-3-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-azabicyclo[3.1.0]hex-6-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.058124
• LogD (pH = 7.4): -2.245749
• Log P: 0.9464234
• 摩尔折射率: 94.6781 cm^3
• 极化性: 35.72758 Å^3
• 极化表面积: 50.33 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.54
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6