(1S,5R)-3-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 568930
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C1CCN(c2cc3c(OCO3)cc2)CC1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H31N3O3/c27-23-17-3-4-20(26(23)12-16-1-2-16)14-25(13-17)18-7-9-24(10-8-18)19-5-6-21-22(11-19)29-15-28-21/h5-6,11,16-18,20H,1-4,7-10,12-15H2/t17-,20+/m0/s1
• InChIKey: PCRJNRXVAXFWAH-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9385356
• LogD (pH = 7.4): 0.652242
• Log P: 2.2695763
• 摩尔折射率: 111.1913 cm^3
• 极化性: 43.221184 Å^3
• 极化表面积: 45.25 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: 2.98
• LOG S: -4.64
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4