4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 555264
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2ncccc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C19H23N3O3/c23-18-7-12(8-21(18)9-13-3-1-2-6-20-13)19(24)22-10-14-15(11-22)17-5-4-16(14)25-17/h1-3,6,12,14-17H,4-5,7-11H2/t12?,14-,15+,16+,17-
• InChIKey: QDFZRONFMNKPTR-KFXFOFMTSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7337514
• LogD (pH = 7.4): -0.7162922
• Log P: -0.71606463
• 摩尔折射率: 90.3049 cm^3
• 极化性: 35.434494 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: -0.9
• LOG S: -0.93
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3