(2S,4R)-4-amino-1-{[1-(3-cyanophenyl)-1H-pyrrol-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 782453
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1n(c2cc(C#N)ccc2)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccn1c1cccc(c1)C#N)N
• InChI: InChI=1S/C18H21N5O/c1-21-18(24)17-9-14(20)11-22(17)12-16-6-3-7-23(16)15-5-2-4-13(8-15)10-19/h2-8,14,17H,9,11-12,20H2,1H3,(H,21,24)/t14-,17+/m1/s1
• InChIKey: DMHFZSRWEGQQDR-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[1-(3-cyanophenyl)-1H-pyrrol-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[1-(3-cyanophenyl)pyrrol-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-{[1-(3-cyanophenyl)-1H-pyrrol-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.859161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1860247
• LogD (pH = 7.4): -1.0308877
• Log P: 0.91014963
• 摩尔折射率: 103.0174 cm^3
• 极化性: 36.5658 Å^3
• 极化表面积: 87.08 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.72
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 4