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

• ChemBase编号: 453232
• 分子式: C19H24N2S
• 平均质量: 312.47226
• 单一同位素质量: 312.16601978
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(s1)c1ccccc1)C
• InChI: InChI=1S/C19H24N2S/c1-20(2)11-16-17-12-21(13-18(16)17)10-15-8-9-19(22-15)14-6-4-3-5-7-14/h3-9,16-18H,10-13H2,1-2H3/t16-,17-,18+
• InChIKey: VDMYFLOEGFFRKH-NNZMDNLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.4711206
• LogD (pH = 7.4): -1.0948954
• Log P: 3.3359447
• 摩尔折射率: 94.619 cm^3
• 极化性: 38.177715 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.24
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5