N-[(2-chlorophenyl)methyl]-3-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide

• ChemBase编号: 508591
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)NCc1c(Cl)cccc1)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C20H30ClN3O2/c1-26-11-10-24-14-16-6-7-18(24)15-23(13-16)9-8-20(25)22-12-17-4-2-3-5-19(17)21/h2-5,16,18H,6-15H2,1H3,(H,22,25)/t16-,18+/m0/s1
• InChIKey: AZESBBYTKCHQAB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.027283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3648958
• LogD (pH = 7.4): -0.07054209
• Log P: 2.020647
• 摩尔折射率: 105.8234 cm^3
• 极化性: 41.471004 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.49
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8