(1R,5S,8R)-8-(dimethylamino)-N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 635508
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)Nc2ccc(C(=O)NCCOC)cc2)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C20H30N4O3/c1-23(2)18-15-4-5-16(18)13-24(12-15)20(26)22-17-8-6-14(7-9-17)19(25)21-10-11-27-3/h6-9,15-16,18H,4-5,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,18+
• InChIKey: GVQIVYFDSDILQD-VQFNDLOPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.83174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5895402
• LogD (pH = 7.4): -1.7110354
• Log P: 0.873831
• 摩尔折射率: 106.8914 cm^3
• 极化性: 40.205727 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.57
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6