(1S,5R)-6-[(3,5-dichloropyridin-4-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 447803
• 分子式: C18H23Cl2N5
• 平均质量: 380.31472
• 单一同位素质量: 379.13305112
• SMILES: N1(Cc2c(Cl)cncc2Cl)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Clc1cncc(c1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)Cl
• InChI: InChI=1S/C18H23Cl2N5/c1-12-18(23-11-22-12)10-24-6-13-2-3-14(8-24)25(7-13)9-15-16(19)4-21-5-17(15)20/h4-5,11,13-14H,2-3,6-10H2,1H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: SECXSJBIIGPADT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3,5-dichloropyridin-4-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3,5-dichloropyridin-4-yl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-dichloropyridin-4-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3215578
• LogD (pH = 7.4): 1.2114758
• Log P: 1.9796396
• 摩尔折射率: 101.9613 cm^3
• 极化性: 39.558376 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.55
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4