(1R,2R,6S,7S)-4-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 854197
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1)Cc1c(OCCN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C23H35N3O/c1-24-8-10-25(11-9-24)12-13-27-23-5-3-2-4-20(23)15-26-16-21-18-6-7-19(14-18)22(21)17-26/h2-5,18-19,21-22H,6-17H2,1H3/t18-,19+,21-,22+
• InChIKey: XZDFLMSSHKZEPO-ZIEJVCCYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{2-[2-(4-methyl-1-piperazinyl)ethoxy]benzyl}-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.218002
• LogD (pH = 7.4): -0.27246845
• Log P: 2.8496337
• 摩尔折射率: 111.7111 cm^3
• 极化性: 44.00155 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.09
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6