(1R,2R,6S,7S)-N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 849934
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)Nc2c(c(C(=O)NCCOC)ccc2)C)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C21H29N3O3/c1-13-16(20(25)22-8-9-27-2)4-3-5-19(13)23-21(26)24-11-17-14-6-7-15(10-14)18(17)12-24/h3-5,14-15,17-18H,6-12H2,1-2H3,(H,22,25)(H,23,26)/t14-,15+,17-,18+
• InChIKey: DEVZHSSGPUSTRZ-LVYXFOGZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-(3-{[(2-methoxyethyl)amino]carbonyl}-2-methylphenyl)-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.267386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.092423
• LogD (pH = 7.4): 2.0924227
• Log P: 2.0924232
• 摩尔折射率: 106.0289 cm^3
• 极化性: 39.717705 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.21
• LOG S: -3.8
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5