1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 467742
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C17H25N3O2/c1-13-9-20(12-17(13,22)14-6-7-14)16(21)11-19(2)10-15-5-3-4-8-18-15/h3-5,8,13-14,22H,6-7,9-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: DNHAPAUYYHSLKJ-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[N-methyl-N-(2-pyridinylmethyl)glycyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20982341
• LogD (pH = 7.4): 0.32493085
• Log P: 0.33860427
• 摩尔折射率: 84.7287 cm^3
• 极化性: 33.422928 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.6
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5