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

• ChemBase编号: 525500
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(Cc2c(nccc2)N)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1cccnc1N
• InChI: InChI=1S/C21H26N4O/c1-14-4-6-15(7-5-14)18-12-25(11-17-3-2-10-23-20(17)22)13-19(18)24-21(26)16-8-9-16/h2-7,10,16,18-19H,8-9,11-13H2,1H3,(H2,22,23)(H,24,26)/t18-,19+/m0/s1
• InChIKey: BSHFVMHVFQLNAM-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.548383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2321146
• LogD (pH = 7.4): 1.5844058
• Log P: 2.3389115
• 摩尔折射率: 104.3697 cm^3
• 极化性: 39.780113 Å^3
• 极化表面积: 71.25 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: 1.88
• LOG S: -3.36
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5