N-[(3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 601464
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H26N2O2/c1-15-6-8-18(9-7-15)21-13-25(14-22(21)24-16(2)26)23(27)20-11-10-17-4-3-5-19(17)12-20/h6-12,21-22H,3-5,13-14H2,1-2H3,(H,24,26)/t21-,22+/m0/s1
• InChIKey: MBJOCKSYLXRKHS-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.49
• 极化表面积: 49.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.670546
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3755372
• LogD (pH = 7.4): 3.3755374
• Log P: 3.3755374
• 摩尔折射率: 107.3238 cm^3
• 极化性: 40.686634 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3