4-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 387250
• 分子式: C21H29NO2
• 平均质量: 327.46046
• 单一同位素质量: 327.21982917
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C21H29NO2/c1-21(2,24)9-8-14-4-3-5-17(10-14)20(23)22-12-18-15-6-7-16(11-15)19(18)13-22/h3-5,10,15-16,18-19,24H,6-9,11-13H2,1-2H3/t15-,16+,18-,19+
• InChIKey: QQYFCQLDCXCLES-AMBYYYRHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-{3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.161168
• LogD (pH = 7.4): 3.161168
• Log P: 3.161168
• 摩尔折射率: 96.7367 cm^3
• 极化性: 37.2967 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.83
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4