(1R,5S,6S)-3-cyclopentyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 555887
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)C1CCCC1)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)C1CCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-21(8-12-7-13(11-24-2)20-19-12)18(23)17-15-9-22(10-16(15)17)14-5-3-4-6-14/h7,14-17H,3-6,8-11H2,1-2H3,(H,19,20)/t15-,16+,17+
• InChIKey: OWBMIGFOFBZEQU-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-3-cyclopentyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-3-cyclopentyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-cyclopentyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• 极化性: 36.002384 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.816953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9527204
• LogD (pH = 7.4): -2.5886784
• Log P: 0.27507684
• 摩尔折射率: 93.5602 cm^3

Provided by Chembridge

• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.15