N-[(4-chlorophenyl)methyl]-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide

• ChemBase编号: 467928
• 分子式: C21H26ClN5O
• 平均质量: 399.91704
• 单一同位素质量: 399.18258816
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)Cl)CCN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C21H26ClN5O/c22-18-5-2-16(3-6-18)12-25-20(28)8-11-26-13-17-4-7-19(26)15-27(14-17)21-23-9-1-10-24-21/h1-3,5-6,9-10,17,19H,4,7-8,11-15H2,(H,25,28)/t17-,19-/m1/s1
• InChIKey: DTTQBOZCNXEOPR-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• 别名: N-(4-chlorobenzyl)-3-[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.618384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37759456
• LogD (pH = 7.4): 1.2955806
• Log P: 2.7140183
• 摩尔折射率: 111.8887 cm^3
• 极化性: 42.67243 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 3.19
• LOG S: -4.84
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6