(2R,6S)-4-{2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2,3-dihydro-1H-inden-2-yl}-2,6-dimethylmorpholine

• ChemBase编号: 398377
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N2C[C@@H](O[C@@H](C2)C)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H32N2O3/c1-15-11-23(12-16(2)26-15)21(25)22(24-13-17(3)27-18(4)14-24)9-19-7-5-6-8-20(19)10-22/h5-8,15-18H,9-14H2,1-4H3/t15-,16+,17-,18+
• InChIKey: BDIMZMVISNWEOS-USTZCAOPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6215149
• LogD (pH = 7.4): 2.7937868
• Log P: 2.8787985
• 摩尔折射率: 105.8997 cm^3
• 极化性: 41.721935 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -2.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2