N-[(3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 862078
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H29N3O/c1-3-17-6-11-20(24-12-17)13-26-14-21(18-7-4-16(2)5-8-18)22(15-26)25-23(27)19-9-10-19/h4-8,11-12,19,21-22H,3,9-10,13-15H2,1-2H3,(H,25,27)/t21-,22+/m0/s1
• InChIKey: YMJJKSMPXUHDPJ-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(5-ethyl-2-pyridinyl)methyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.485536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6918365
• LogD (pH = 7.4): 3.2972932
• Log P: 3.6128418
• 摩尔折射率: 108.4758 cm^3
• 极化性: 42.25902 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.1
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6