(1R,6S)-9-methyl-3-{[5-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 835710
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: c12n(nc(c1)CN1C[C@@H]3N([C@H](CC1)CC3)C)CCCN(C2)Cc1cnccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1nn2c(c1)CN(CCC2)Cc1cccnc1
• InChI: InChI=1S/C22H32N6/c1-25-20-5-6-21(25)16-27(11-7-20)15-19-12-22-17-26(9-3-10-28(22)24-19)14-18-4-2-8-23-13-18/h2,4,8,12-13,20-21H,3,5-7,9-11,14-17H2,1H3/t20-,21+/m0/s1
• InChIKey: YPBGLHQTGHXSQO-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-{[5-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-{[5-(pyridin-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: 2-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}-5-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.27246
• LogD (pH = 7.4): -1.3277506
• Log P: 1.1130189
• 摩尔折射率: 124.5511 cm^3
• 极化性: 43.927685 Å^3
• 极化表面积: 40.43 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: 5
• 质子供体: 0
• Log P: -0.08
• LOG S: 0.4
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4