N-[(3S,4R)-1-(6-aminopyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 381667
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2cnc(cc2)N)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C21H24N4O2/c1-13-2-4-14(5-3-13)17-11-25(12-18(17)24-20(26)15-6-7-15)21(27)16-8-9-19(22)23-10-16/h2-5,8-10,15,17-18H,6-7,11-12H2,1H3,(H2,22,23)(H,24,26)/t17-,18+/m0/s1
• InChIKey: NOAWVLPCBSSKET-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(6-aminopyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(6-aminopyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(6-amino-3-pyridinyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.256917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5108432
• LogD (pH = 7.4): 1.6925684
• Log P: 1.6955072
• 摩尔折射率: 104.6988 cm^3
• 极化性: 39.247204 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.21
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4