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

• ChemBase编号: 682053
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(C(=O)N[C@H]2[C@@H](CNC2)O)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: O[C@@H]1CNC[C@H]1NC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H29N3O2/c1-26(12-11-17-7-3-2-4-8-17)23(13-18-9-5-6-10-19(18)14-23)22(28)25-20-15-24-16-21(20)27/h2-10,20-21,24,27H,11-16H2,1H3,(H,25,28)/t20-,21-/m1/s1
• InChIKey: XSYFJSXNFBUUJL-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469864
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6577692
• LogD (pH = 7.4): -0.939764
• Log P: 2.3324614
• 摩尔折射率: 110.9345 cm^3
• 极化性: 43.533348 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.57
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6