1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 441707
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C(=O)CCc2c[nH]nc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCc1cn[nH]c1
• InChI: InChI=1S/C18H31N5O2/c1-21-5-2-6-22(8-7-21)11-16-12-23(13-17(16)14-24)18(25)4-3-15-9-19-20-10-15/h9-10,16-17,24H,2-8,11-14H2,1H3,(H,19,20)/t16-,17-/m1/s1
• InChIKey: YXAGVNXLZRFOCE-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]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.277362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.677481
• LogD (pH = 7.4): -3.1370528
• Log P: -1.0385185
• 摩尔折射率: 100.0559 cm^3
• 极化性: 38.18888 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.32
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6