methyl N-[2-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-2-oxoethyl]carbamate

• ChemBase编号: 398711
• 分子式: C16H24FN5O3
• 平均质量: 353.3918632
• 单一同位素质量: 353.18631787
• SMILES: c12n(nc(c1)CN1C[C@H](CC1)F)CCCN(C2)C(=O)CNC(=O)OC
• Canonical SMILES: COC(=O)NCC(=O)N1CCCn2c(C1)cc(n2)CN1CC[C@@H](C1)F
• InChI: InChI=1S/C16H24FN5O3/c1-25-16(24)18-8-15(23)21-4-2-5-22-14(11-21)7-13(19-22)10-20-6-3-12(17)9-20/h7,12H,2-6,8-11H2,1H3,(H,18,24)/t12-/m0/s1
• InChIKey: DJOLYXFYYVSSIJ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[2-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-2-oxoethyl]carbamate
• IUPAC传统名: methyl N-[2-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-2-oxoethyl]carbamate
• 别名: methyl {2-[2-{[(3S)-3-fluoro-1-pyrrolidinyl]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.18102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4985324
• LogD (pH = 7.4): -0.9503697
• Log P: -0.93609893
• 摩尔折射率: 100.1636 cm^3
• 极化性: 34.08201 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.1
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5