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

• ChemBase编号: 622517
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N2CCNCC2)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N1CCNCC1
• InChI: InChI=1S/C20H29N3O2/c1-15-13-23(14-16(2)25-15)20(19(24)22-9-7-21-8-10-22)11-17-5-3-4-6-18(17)12-20/h3-6,15-16,21H,7-14H2,1-2H3/t15-,16+
• InChIKey: XVIAFLUXNKXTLN-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-[2-(piperazine-1-carbonyl)-2,3-dihydro-1H-inden-2-yl]morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-[2-(piperazine-1-carbonyl)-1,3-dihydroinden-2-yl]morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-[2-(1-piperazinylcarbonyl)-2,3-dihydro-1H-inden-2-yl]morpholine

理论计算性质

JChem

• LogD (pH = 5.5): -2.0191813
• LogD (pH = 7.4): 1.0324767
• Log P: 1.7282206
• 摩尔折射率: 98.743 cm^3
• 极化性: 38.874454 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.19
• LOG S: -3.58
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1