(1R,2R,6S,7S)-4-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 652864
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: N1(C(=O)c2cc3c(n(nn3)C)nc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C15H17N5O2/c1-19-14-11(17-18-19)4-8(5-16-14)15(21)20-6-9-10(7-20)13-3-2-12(9)22-13/h4-5,9-10,12-13H,2-3,6-7H2,1H3/t9-,10+,12+,13-
• InChIKey: KLXIJBPWOUOMOT-QZHINBJYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.094725944
• LogD (pH = 7.4): -0.0947252
• Log P: -0.09472519
• 摩尔折射率: 89.4569 cm^3
• 极化性: 30.101858 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.02
• LOG S: -1.82
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 1