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

• ChemBase编号: 725307
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)CCO)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: OCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O2/c22-8-7-19(23)21-12-14-5-6-17(21)13-20(11-14)18-9-15-3-1-2-4-16(15)10-18/h1-4,14,17-18,22H,5-13H2/t14-,17+/m0/s1
• InChIKey: ITQHPNUFRUEVQE-WMLDXEAASA-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-hydroxypropan-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-hydroxypropan-1-one
• 别名: 3-[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 15.771103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9711939
• LogD (pH = 7.4): -0.56785876
• Log P: 1.3668242
• 摩尔折射率: 90.8798 cm^3
• 极化性: 35.279114 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3