1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(diethylamino)ethan-1-one

• ChemBase编号: 478643
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C22H31N3O3/c1-3-23(4-2)13-20(26)25-12-17(16-5-6-18-19(11-16)28-14-27-18)22-21(25)15-7-9-24(22)10-8-15/h5-6,11,15,17,21-22H,3-4,7-10,12-14H2,1-2H3/t17-,21+,22+/m0/s1
• InChIKey: FIDWOUBJIXBJSS-MTNREXPMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(diethylamino)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(diethylamino)ethanone
• 别名: 2-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N,N-diethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.018878
• LogD (pH = 7.4): 0.37852198
• Log P: 1.5823901
• 摩尔折射率: 108.0007 cm^3
• 极化性: 42.489063 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.71
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5