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

• ChemBase编号: 325321
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCN1CCCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-17-15-25(16-18(2)27-17)22(13-19-7-3-4-8-20(19)14-22)21(26)23-9-12-24-10-5-6-11-24/h3-4,7-8,17-18H,5-6,9-16H2,1-2H3,(H,23,26)/t17-,18+
• InChIKey: ZJIWGFQUDYNSAC-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.618913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2513794
• LogD (pH = 7.4): 1.4757346
• Log P: 2.4649148
• 摩尔折射率: 108.651 cm^3
• 极化性: 42.560516 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.31
• LOG S: -2.56
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5