(1R,2S,6R,7S)-4-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 381564
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C19H23N3O2/c1-10-7-14(17-11(2)21-24-18(17)20-10)19(23)22-8-15-12-3-4-13(6-5-12)16(15)9-22/h7,12-13,15-16H,3-6,8-9H2,1-2H3/t12-,13+,15-,16+
• InChIKey: KTQFSZKPGIETSQ-SDSIWUNFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7386565
• LogD (pH = 7.4): 1.7386583
• Log P: 1.7386583
• 摩尔折射率: 90.8572 cm^3
• 极化性: 34.87524 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.31
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 1