N-[(3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 425550
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H27N3O/c1-12-3-5-14(6-4-12)17-9-22(11-19(17)21-13(2)23)10-18-15-7-20-8-16(15)18/h3-6,15-20H,7-11H2,1-2H3,(H,21,23)/t15-,16+,17-,18+,19+/m0/s1
• InChIKey: RFERODZZJQUYOA-ZWJWXYIHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.97181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -5.6767635
• LogD (pH = 7.4): -3.9710438
• Log P: 0.7682244
• 摩尔折射率: 92.4143 cm^3
• 极化性: 36.27332 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.66
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4