2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 503601
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(c2nc3c(cc2C#N)CCCC3)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C18H21N3O/c19-8-12-7-11-3-1-2-4-15(11)20-18(12)21-9-13-14(10-21)17-6-5-16(13)22-17/h7,13-14,16-17H,1-6,9-10H2/t13-,14+,16+,17-
• InChIKey: RMXDRUNCXSLNQY-ULAZLLGUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6668582
• LogD (pH = 7.4): 2.6727993
• Log P: 2.6728756
• 摩尔折射率: 84.9385 cm^3
• 极化性: 32.123436 Å^3
• 极化表面积: 49.15 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.71
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 1