N-[(3S,4R)-1-(6-hydroxyhexyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 613053
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: [C@@H]1([C@@H](CN(C1)CCCCCCO)c1ccc(cc1)C)NC(=O)C
• Canonical SMILES: OCCCCCCN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H30N2O2/c1-15-7-9-17(10-8-15)18-13-21(11-5-3-4-6-12-22)14-19(18)20-16(2)23/h7-10,18-19,22H,3-6,11-14H2,1-2H3,(H,20,23)/t18-,19+/m0/s1
• InChIKey: ZQQMEJIDBIKRFP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(6-hydroxyhexyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(6-hydroxyhexyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(6-hydroxyhexyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.006428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1526481
• LogD (pH = 7.4): 0.42642176
• Log P: 2.0631409
• 摩尔折射率: 94.5052 cm^3
• 极化性: 36.81917 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.45
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8