(1S,5R)-3-{[4-(cyclopentyloxy)phenyl]methyl}-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 461196
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(OC2CCCC2)cc1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C23H32N2O2/c26-23-19-9-10-20(25(23)14-18-5-6-18)16-24(15-19)13-17-7-11-22(12-8-17)27-21-3-1-2-4-21/h7-8,11-12,18-21H,1-6,9-10,13-16H2/t19-,20+/m0/s1
• InChIKey: JNVFQYBUSJKSTI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-(cyclopentyloxy)phenyl]methyl}-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[4-(cyclopentyloxy)phenyl]methyl}-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(cyclopentyloxy)benzyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1260729
• LogD (pH = 7.4): 2.895698
• Log P: 3.6499202
• 摩尔折射率: 106.9638 cm^3
• 极化性: 42.13019 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6