(1R,5S,8R)-8-(dimethylamino)-N-[2-(3-methoxyphenyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 394854
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C23H29N3O2/c1-25(2)22-17-11-12-18(22)15-26(14-17)23(27)24-21-10-5-4-9-20(21)16-7-6-8-19(13-16)28-3/h4-10,13,17-18,22H,11-12,14-15H2,1-3H3,(H,24,27)/t17-,18+,22+
• InChIKey: BXCAAEKNJPFBAP-OEWRPIJISA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-(dimethylamino)-N-[2-(3-methoxyphenyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8R)-8-(dimethylamino)-N-[2-(3-methoxyphenyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-(dimethylamino)-N-(3'-methoxybiphenyl-2-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.765502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12732667
• LogD (pH = 7.4): 0.75117946
• Log P: 3.3360443
• 摩尔折射率: 113.4722 cm^3
• 极化性: 44.641 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.68
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4