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

• ChemBase编号: 627423
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C(=O)CCn2ncc(c2)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C18H31N5O2/c1-15-9-19-23(10-15)4-3-18(25)22-12-16(17(13-22)14-24)11-21-7-5-20(2)6-8-21/h9-10,16-17,24H,3-8,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: TWDWGYAJNBMFHU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

Provided by Chembridge

• Log P: -1.27
• LOG S: -1.97
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 110.3231 cm^3
• 极化性: 38.11358 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7220576
• LogD (pH = 7.4): -1.9731055
• Log P: -0.82870173