(1R,2R,6S,7S)-4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 316213
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2nc(nc3c2CCCC3)N2CCCC2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C21H28N4O2/c26-20(25-11-14-15(12-25)18-8-7-17(14)27-18)19-13-5-1-2-6-16(13)22-21(23-19)24-9-3-4-10-24/h14-15,17-18H,1-12H2/t14-,15+,17+,18-
• InChIKey: YIDNYQDLENPLDA-YJEJQGFLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{[2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinyl]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): 2.2847648
• LogD (pH = 7.4): 2.2849083
• Log P: 2.2849102
• 摩尔折射率: 103.7114 cm^3
• 极化性: 38.90082 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2