methyl 6-{[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]amino}-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 643661
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)Nc2cc3c(N(C(=O)OC)CCC3)cc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C20H25N3O4/c1-26-20(25)23-8-2-3-12-9-13(4-5-16(12)23)21-19(24)22-10-14-15(11-22)18-7-6-17(14)27-18/h4-5,9,14-15,17-18H,2-3,6-8,10-11H2,1H3,(H,21,24)/t14-,15+,17+,18-
• InChIKey: CUASCVLFIWUKLA-YJEJQGFLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]amino}-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonylamino]-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-{[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]amino}-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 13.393368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.562822
• LogD (pH = 7.4): 1.5628216
• Log P: 1.562822
• 摩尔折射率: 100.4195 cm^3
• 极化性: 38.148655 Å^3
• 极化表面积: 71.11 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: 1.5
• LOG S: -3.19
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2