1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 642160
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C(=O)Cn2c(ncc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cn1ccnc1C
• InChI: InChI=1S/C18H31N5O2/c1-15-19-4-7-22(15)13-18(25)23-11-16(17(12-23)14-24)10-21-6-3-5-20(2)8-9-21/h4,7,16-17,24H,3,5-6,8-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: WXWILQGKCQKWNC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2-methyl-1H-imidazol-1-yl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.360916
• LogD (pH = 7.4): -4.035689
• Log P: -1.7187654
• 摩尔折射率: 98.8367 cm^3
• 极化性: 38.118908 Å^3
• 极化表面积: 64.84 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: -1.39
• LOG S: -1.87
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5