(1R,5R)-3-cyclobutanecarbonyl-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 586235
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3cc4c(cc3C)OCCO4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2OCCOc2cc1C)C1CCC1
• InChI: InChI=1S/C22H30N2O3/c1-15-9-20-21(27-8-7-26-20)10-18(15)13-23-11-16-5-6-19(23)14-24(12-16)22(25)17-3-2-4-17/h9-10,16-17,19H,2-8,11-14H2,1H3/t16-,19-/m1/s1
• InChIKey: PHFORCDPRXITDM-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-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): 0.3787579
• LogD (pH = 7.4): 2.138325
• Log P: 2.8096614
• 摩尔折射率: 104.7422 cm^3
• 极化性: 40.885727 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.44
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3