3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine

• ChemBase编号: 612422
• 分子式: C20H25FN4
• 平均质量: 340.4377032
• 单一同位素质量: 340.20632504
• SMILES: N1(Cc2c(nccc2)N)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccnc1N
• InChI: InChI=1S/C20H25FN4/c21-18-6-3-15(4-7-18)10-24-11-16-5-8-19(14-24)25(12-16)13-17-2-1-9-23-20(17)22/h1-4,6-7,9,16,19H,5,8,10-14H2,(H2,22,23)/t16-,19+/m0/s1
• InChIKey: GCRWZCMUWDAAJP-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• 别名: 3-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83154166
• LogD (pH = 7.4): 1.4081166
• Log P: 2.7468824
• 摩尔折射率: 100.1582 cm^3
• 极化性: 37.97704 Å^3
• 极化表面积: 45.39 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.4
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 4