(1R,5S,8R)-8-(dimethylamino)-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 722278
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)Nc2ccc(OCC(=C)C)cc2)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CC(=C)COc1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C20H29N3O2/c1-14(2)13-25-18-9-7-17(8-10-18)21-20(24)23-11-15-5-6-16(12-23)19(15)22(3)4/h7-10,15-16,19H,1,5-6,11-13H2,2-4H3,(H,21,24)/t15-,16+,19+
• InChIKey: NVJNXHFQDWYMFX-MNZLEMJZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-(dimethylamino)-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8R)-8-(dimethylamino)-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-(dimethylamino)-N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7999422
• LogD (pH = 7.4): 0.0785534
• Log P: 2.66343
• 摩尔折射率: 101.7807 cm^3
• 极化性: 38.944912 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.15
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5