(1R,5S,6S)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 613693
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1oc(c2[nH]ncc2)cc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(o1)c1ccn[nH]1)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C20H23N5O3/c1-12-7-14(28-23-12)8-24(2)20(26)19-15-10-25(11-16(15)19)9-13-3-4-18(27-13)17-5-6-21-22-17/h3-7,15-16,19H,8-11H2,1-2H3,(H,21,22)/t15-,16+,19+
• InChIKey: PDTRQVABSFVFTC-MNZLEMJZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-3-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.231151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9431937
• LogD (pH = 7.4): -1.2085855
• Log P: -0.16708109
• 摩尔折射率: 104.0303 cm^3
• 极化性: 40.151814 Å^3
• 极化表面积: 91.4 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: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.27
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6