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

• ChemBase编号: 477104
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)NC2CCCC2)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)NC1CCCC1
• InChI: InChI=1S/C22H29N3O3/c26-22(23-16-3-1-2-4-16)25-12-17(15-5-6-18-19(11-15)28-13-27-18)21-20(25)14-7-9-24(21)10-8-14/h5-6,11,14,16-17,20-21H,1-4,7-10,12-13H2,(H,23,26)/t17-,20+,21+/m0/s1
• InChIKey: SBHKBNILBLVWRU-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.953931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12515526
• LogD (pH = 7.4): 1.6206384
• Log P: 2.2221081
• 摩尔折射率: 105.0611 cm^3
• 极化性: 41.37655 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.13
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2