2-[benzyl(methyl)amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 560322
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(C(=O)N[C@H]2[C@@H](CNC2)O)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: O[C@@H]1CNC[C@H]1NC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H27N3O2/c1-25(15-16-7-3-2-4-8-16)22(11-17-9-5-6-10-18(17)12-22)21(27)24-19-13-23-14-20(19)26/h2-10,19-20,23,26H,11-15H2,1H3,(H,24,27)/t19-,20-/m1/s1
• InChIKey: TVNSXISRTSTAND-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.410533
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7596118
• LogD (pH = 7.4): -1.0323495
• Log P: 2.0438
• 摩尔折射率: 106.1795 cm^3
• 极化性: 41.76464 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 1.79
• LOG S: -3.39
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5