(1S,5R)-3-(1-benzoylpiperidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 456903
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: N1([C@H]2CN(C3CCN(C(=O)c4ccccc4)CC3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C24H35N3O/c28-24(21-7-2-1-3-8-21)25-13-11-22(12-14-25)27-17-20-9-10-23(18-27)26(16-20)15-19-5-4-6-19/h1-3,7-8,19-20,22-23H,4-6,9-18H2/t20-,23-/m1/s1
• InChIKey: KARSKUCLGDZWLC-NFBKMPQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5581739
• LogD (pH = 7.4): 0.44833788
• Log P: 2.940396
• 摩尔折射率: 114.7954 cm^3
• 极化性: 44.619465 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.78
• LOG S: -4.36
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4