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

• ChemBase编号: 528287
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H25N3O2/c1-16(27)25-23-15-26(14-21(23)17-7-9-19(28-2)10-8-17)13-18-11-12-24-22-6-4-3-5-20(18)22/h3-12,21,23H,13-15H2,1-2H3,(H,25,27)/t21-,23+/m0/s1
• InChIKey: FCFXJMFSPYITJO-JTHBVZDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5923395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68496245
• LogD (pH = 7.4): 0.9269909
• Log P: 2.4978182
• 摩尔折射率: 109.4568 cm^3
• 极化性: 43.984474 Å^3
• 极化表面积: 54.46 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: 2.43
• LOG S: -4.01
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5