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

• ChemBase编号: 345445
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N2O3/c1-3-25-11-10-19(23)22-12-17(15-6-4-14(2)5-7-15)18(13-22)21-20(24)16-8-9-16/h4-7,16-18H,3,8-13H2,1-2H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: QJADRGBSAPDHCD-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.676091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7131727
• LogD (pH = 7.4): 1.7131728
• Log P: 1.7131728
• 摩尔折射率: 97.0727 cm^3
• 极化性: 37.685555 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7