(1R,5R)-6-(cyclopropylmethyl)-3-[4-(piperidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 853127
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C23H33N3O/c27-23(20-7-10-21(11-8-20)24-12-2-1-3-13-24)26-16-19-6-9-22(17-26)25(15-19)14-18-4-5-18/h7-8,10-11,18-19,22H,1-6,9,12-17H2/t19-,22-/m1/s1
• InChIKey: PIWFTXVIZWUMCV-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[4-(piperidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[4-(piperidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[4-(1-piperidinyl)benzoyl]-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): 0.16317853
• LogD (pH = 7.4): 1.7126001
• Log P: 3.4274313
• 摩尔折射率: 111.3139 cm^3
• 极化性: 42.38024 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: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.54
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4