(1R,2S,6R,7S)-4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 588609
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(c2cc(C(=O)N3CCN(CC3)C)ccn2)C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C21H30N4O/c1-23-8-10-24(11-9-23)21(26)17-6-7-22-20(12-17)25-13-18-15-2-3-16(5-4-15)19(18)14-25/h6-7,12,15-16,18-19H,2-5,8-11,13-14H2,1H3/t15-,16+,18-,19+
• InChIKey: WMLICZBMMUGEDT-AMBYYYRHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-{4-[(4-methyl-1-piperazinyl)carbonyl]-2-pyridinyl}-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8957525
• LogD (pH = 7.4): 2.1722057
• Log P: 2.2746537
• 摩尔折射率: 104.7441 cm^3
• 极化性: 39.6361 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.43
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2