1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 547781
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CCN2CCOCC2)[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)CCN1CCOCC1
• InChI: InChI=1S/C23H33N3O2/c27-23(7-8-24-9-11-28-12-10-24)26-16-18-5-6-21(26)17-25(15-18)22-13-19-3-1-2-4-20(19)14-22/h1-4,18,21-22H,5-17H2/t18-,21+/m0/s1
• InChIKey: DXYBOYNSBKIWFC-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(morpholin-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(3-morpholin-4-ylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9648027
• LogD (pH = 7.4): -0.045018945
• Log P: 1.8570702
• 摩尔折射率: 111.6811 cm^3
• 极化性: 43.5185 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.09
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4