dimethyl({[(1R,5S,6S)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase编号: 749905
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: c1(C(=O)N2C[C@@H]3[C@@H]([C@H]3CN(C)C)C2)c2c(sc1)CCCC2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1csc2c1CCCC2)C
• InChI: InChI=1S/C17H24N2OS/c1-18(2)7-12-13-8-19(9-14(12)13)17(20)15-10-21-16-6-4-3-5-11(15)16/h10,12-14H,3-9H2,1-2H3/t12-,13-,14+
• InChIKey: ZGRQTYUBQXMUKH-ZSOGYDGISA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6S)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[(1R,5S,6S)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-[(1R*,5S*,6r)-3-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-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): -0.88926834
• LogD (pH = 7.4): 0.38018706
• Log P: 2.500863
• 摩尔折射率: 87.664 cm^3
• 极化性: 33.099148 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.25
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3