(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-N,N-diethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase编号: 590349
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)N(CC)CC)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: CCN(C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C21H29N3O3/c1-3-22(4-2)21(25)24-12-16(15-5-6-17-18(11-15)27-13-26-17)20-19(24)14-7-9-23(20)10-8-14/h5-6,11,14,16,19-20H,3-4,7-10,12-13H2,1-2H3/t16-,19+,20+/m0/s1
• InChIKey: CETLWKNRNLPUTO-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-N,N-diethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-N,N-diethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-N,N-diethylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48952496
• LogD (pH = 7.4): 1.245237
• Log P: 1.8046982
• 摩尔折射率: 103.0418 cm^3
• 极化性: 40.26201 Å^3
• 极化表面积: 45.25 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: 3.63
• LOG S: -5.01
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3