(1S,5R)-6-(cyclobutylmethyl)-3-[(1-methyl-1H-indol-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 728011
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2n(ccc2cc1)C)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C22H29N3O/c1-23-10-9-18-6-5-17(11-21(18)23)12-24-14-19-7-8-20(15-24)25(22(19)26)13-16-3-2-4-16/h5-6,9-11,16,19-20H,2-4,7-8,12-15H2,1H3/t19-,20+/m0/s1
• InChIKey: DQAQXQZAGYIWIP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(1-methyl-1H-indol-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(1-methylindol-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(1-methyl-1H-indol-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5675295
• LogD (pH = 7.4): 2.3415875
• Log P: 3.2198963
• 摩尔折射率: 104.6716 cm^3
• 极化性: 41.813026 Å^3
• 极化表面积: 28.48 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: 3.36
• LOG S: -4.63
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4