(1S,5R)-1,3,3-trimethyl-6-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 622654
• 分子式: C18H30N4
• 平均质量: 302.4576
• 单一同位素质量: 302.24704698
• SMILES: n1n2c(cc1CN1[C@H]3C[C@@](C1)(CC(C3)(C)C)C)CNCCC2
• Canonical SMILES: CC1(C)C[C@@H]2C[C@@](C1)(C)CN2Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H30N4/c1-17(2)8-16-9-18(3,12-17)13-21(16)11-14-7-15-10-19-5-4-6-22(15)20-14/h7,16,19H,4-6,8-13H2,1-3H3/t16-,18-/m1/s1
• InChIKey: MWVXGICRLZBTAL-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-6-azabicyclo[3.2.1]octane
• 别名: 2-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7100184
• LogD (pH = 7.4): -0.33270198
• Log P: 2.0019681
• 摩尔折射率: 101.5788 cm^3
• 极化性: 35.54963 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.24
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 2