(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 400035
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)N2CCOCC2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)N1CCOCC1
• InChI: InChI=1S/C21H29N3O2/c25-21(22-7-9-26-10-8-22)24-14-16-5-6-19(24)15-23(13-16)20-11-17-3-1-2-4-18(17)12-20/h1-4,16,19-20H,5-15H2/t16-,19+/m0/s1
• InChIKey: LCEKKFQQCYNDRA-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(4-morpholinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3689908
• LogD (pH = 7.4): 0.21446636
• Log P: 1.8423656
• 摩尔折射率: 102.0228 cm^3
• 极化性: 39.442905 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.02
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 1