1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one

• ChemBase编号: 663720
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1([C@H]2C[C@H](N(C2)Cc2ccccc2)C1)C(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2Cc1ccccc1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H29N5O/c28-22(8-7-18-11-19-13-23-9-4-10-27(19)24-18)26-16-20-12-21(26)15-25(20)14-17-5-2-1-3-6-17/h1-3,5-6,11,20-21,23H,4,7-10,12-16H2/t20-,21-/m0/s1
• InChIKey: GEMVIALNJLCTLH-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC传统名: 1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: 2-{3-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-3-oxopropyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.066724
• LogD (pH = 7.4): -0.7610715
• Log P: 0.9440947
• 摩尔折射率: 120.9832 cm^3
• 极化性: 42.65977 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 0.71
• LOG S: -2.57
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5