1-[(3S,4S)-3-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 478539
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C[C@@H]([C@H](C1)O)N(Cc1cnccc1)C)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N(Cc1cccnc1)C)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C19H27N5O2/c1-15-21-8-10-23(15)9-4-6-19(26)24-13-17(18(25)14-24)22(2)12-16-5-3-7-20-11-16/h3,5,7-8,10-11,17-18,25H,4,6,9,12-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: STSQWCXYCFSKKF-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: (3S*,4S*)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-[methyl(3-pyridinylmethyl)amino]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3532646
• LogD (pH = 7.4): -0.9573671
• Log P: -0.37106425
• 摩尔折射率: 99.6433 cm^3
• 极化性: 38.64581 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -0.95
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7