[2-(2-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]dimethylamine

• ChemBase编号: 646431
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C18H29N5O/c1-21(2)9-10-22-8-5-20-17(22)13-3-6-23(7-4-13)18(24)16-14-11-19-12-15(14)16/h5,8,13-16,19H,3-4,6-7,9-12H2,1-2H3/t14-,15+,16+
• InChIKey: WNCKAJDJJHOMGQ-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(2-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperidin-4-yl}imidazol-1-yl)ethyl]dimethylamine
• 别名: 2-(2-{1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-4-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.321193
• LogD (pH = 7.4): -5.188311
• Log P: -0.58565843
• 摩尔折射率: 94.7374 cm^3
• 极化性: 36.759808 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.52
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5