(2S,4R)-4-amino-N-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 615601
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)OCc1ccccn1)N
• InChI: InChI=1S/C19H24N4O2/c1-21-19(24)18-10-15(20)12-23(18)11-14-5-7-17(8-6-14)25-13-16-4-2-3-9-22-16/h2-9,15,18H,10-13,20H2,1H3,(H,21,24)/t15-,18+/m1/s1
• InChIKey: JQRMZNPNSCQWBW-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[4-(pyridin-2-ylmethoxy)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.415257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.51898
• LogD (pH = 7.4): -1.3388168
• Log P: 0.603135
• 摩尔折射率: 96.0626 cm^3
• 极化性: 37.957455 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -1.52
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6