(2R,6S)-2,6-dimethyl-4-[2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]morpholine

• ChemBase编号: 753442
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C21H30N2O2/c1-16-14-22(15-17(2)25-16)20(24)21(23-10-6-3-7-11-23)12-18-8-4-5-9-19(18)13-21/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3/t16-,17+
• InChIKey: STEKYGDNJNKAEX-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-[2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-[2-(piperidin-1-yl)-1,3-dihydroindene-2-carbonyl]morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41768345
• LogD (pH = 7.4): 2.1905336
• Log P: 3.114515
• 摩尔折射率: 100.1296 cm^3
• 极化性: 39.191456 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -2.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2