4-hydroxy-2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]quinoline-6-carboxamide

• ChemBase编号: 498376
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: [C@@H]12[C@@H]([C@@H]3O[C@H]1CC3)CN(C2)Cc1nc2c(cc(C(=O)N)cc2)c(c1)O
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C19H21N3O3/c20-19(24)10-1-2-15-12(5-10)16(23)6-11(21-15)7-22-8-13-14(9-22)18-4-3-17(13)25-18/h1-2,5-6,13-14,17-18H,3-4,7-9H2,(H2,20,24)(H,21,23)/t13-,14+,17+,18-
• InChIKey: AIMCTILKKWXGDK-PURYLZLUSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]quinoline-6-carboxamide
• 别名: 4-hydroxy-2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.835014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7546511
• LogD (pH = 7.4): -0.035340376
• Log P: 0.73337865
• 摩尔折射率: 92.5744 cm^3
• 极化性: 36.979618 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.54
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3