(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-ol

• ChemBase编号: 622307
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1n2c(cc1CN1C[C@H]([C@H](c3cc4c(OCO4)cc3)CC1)O)CNCCC2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H26N4O3/c25-18-12-23(11-15-9-16-10-21-5-1-6-24(16)22-15)7-4-17(18)14-2-3-19-20(8-14)27-13-26-19/h2-3,8-9,17-18,21,25H,1,4-7,10-13H2/t17-,18+/m0/s1
• InChIKey: DBDIKRXHNDHALW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.470597
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7456205
• LogD (pH = 7.4): -0.7276165
• Log P: 0.68823206
• 摩尔折射率: 112.8408 cm^3
• 极化性: 39.666973 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.02
• LOG S: -0.88
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3