2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 861209
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)N[C@H]2[C@@H](CNC2)O)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N[C@@H]1CNC[C@H]1O
• InChI: InChI=1S/C20H29N3O3/c1-13-11-23(12-14(2)26-13)20(7-15-5-3-4-6-16(15)8-20)19(25)22-17-9-21-10-18(17)24/h3-6,13-14,17-18,21,24H,7-12H2,1-2H3,(H,22,25)/t13-,14+,17-,18-/m1/s1
• InChIKey: HKLPHXVQQPAQKY-LTCOOKNTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.366499
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3192742
• LogD (pH = 7.4): -1.3614577
• Log P: 0.93397665
• 摩尔折射率: 99.479 cm^3
• 极化性: 39.49518 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.36
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3