(1R,6S)-9-methyl-3-[3-(piperidin-4-ylmethyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 527161
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C21H31N3O/c1-23-19-5-6-20(23)15-24(12-9-19)21(25)18-4-2-3-17(14-18)13-16-7-10-22-11-8-16/h2-4,14,16,19-20,22H,5-13,15H2,1H3/t19-,20+/m0/s1
• InChIKey: VIHCZIWCHWFJJX-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[3-(piperidin-4-ylmethyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[3-(piperidin-4-ylmethyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[3-(4-piperidinylmethyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.042991
• LogD (pH = 7.4): -1.8988469
• Log P: 2.2532828
• 摩尔折射率: 102.7487 cm^3
• 极化性: 39.7402 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.27
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3