N-[(3S,4R)-4-propyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 450814
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1nc2c(cc1)cccc2
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H25N3O/c1-3-6-16-11-22(13-19(16)20-14(2)23)12-17-10-9-15-7-4-5-8-18(15)21-17/h4-5,7-10,16,19H,3,6,11-13H2,1-2H3,(H,20,23)/t16-,19-/m1/s1
• InChIKey: NMWFNDXVZDDHND-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-propyl-1-(2-quinolinylmethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.850722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23955448
• LogD (pH = 7.4): 1.9644265
• Log P: 2.4922948
• 摩尔折射率: 91.5784 cm^3
• 极化性: 37.40783 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.23
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5