N-[(3S,4R)-1-[2-(methylamino)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 674889
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O2/c1-12-3-5-13(6-4-12)15-10-21(17(22)9-19-2)11-16(15)20-18(23)14-7-8-14/h3-6,14-16,19H,7-11H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: SWDKQJUWLWLPFP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(methylamino)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(methylamino)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-(N-methylglycyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.71296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.173957
• LogD (pH = 7.4): -0.6224676
• Log P: 0.80192417
• 摩尔折射率: 89.3056 cm^3
• 极化性: 34.83376 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.46
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5