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

• ChemBase编号: 695996
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CCC1CC1
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCC1CC1
• InChI: InChI=1S/C21H28N2O2/c1-14-2-7-16(8-3-14)18-12-23(20(24)11-6-15-4-5-15)13-19(18)22-21(25)17-9-10-17/h2-3,7-8,15,17-19H,4-6,9-13H2,1H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: WWNGQYGZBXVUPI-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.730798
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7064395
• LogD (pH = 7.4): 2.70644
• Log P: 2.70644
• 摩尔折射率: 97.7466 cm^3
• 极化性: 38.102463 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6