1-[(3S,4S)-3-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]-4-hydroxypyrrolidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 637927
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(C(=O)Cn2nccc2C)C[C@@H]([C@H](C1)O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)Cn1nccc1C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H22N6O3/c1-12-5-6-19-24(12)11-18(26)23-9-16(17(25)10-23)22(2)8-13-3-4-14-15(7-13)21-27-20-14/h3-7,16-17,25H,8-11H2,1-2H3/t16-,17-/m0/s1
• InChIKey: VDXDCALWYGJTRO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]-4-hydroxypyrrolidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]-4-hydroxypyrrolidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: (3S*,4S*)-4-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2025566
• LogD (pH = 7.4): -0.472548
• Log P: 0.070107535
• 摩尔折射率: 110.1835 cm^3
• 极化性: 38.513935 Å^3
• 极化表面积: 100.52 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: 7
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.49
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5