(1S,5R)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 784873
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C24H31N3O/c1-28-24-12-20-6-4-5-19(20)11-21(24)15-27-14-18-8-9-23(27)17-26(13-18)16-22-7-2-3-10-25-22/h2-3,7,10-12,18,23H,4-6,8-9,13-17H2,1H3/t18-,23+/m0/s1
• InChIKey: RSZHDMHGMJYIJI-FDDCHVKYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47369307
• LogD (pH = 7.4): 2.4850109
• Log P: 3.7701352
• 摩尔折射率: 113.7501 cm^3
• 极化性: 44.372143 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5