3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 844132
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)CCc2n[nH]c(c2C)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H30N4O3/c1-13-14(2)19-20-17(13)3-4-18(24)22-10-15(16(11-22)12-23)9-21-5-7-25-8-6-21/h15-16,23H,3-12H2,1-2H3,(H,19,20)/t15-,16-/m1/s1
• InChIKey: GEZYACOMDOEGAY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.247446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2306147
• LogD (pH = 7.4): -0.77076465
• Log P: -0.57719964
• 摩尔折射率: 97.982 cm^3
• 极化性: 37.217854 Å^3
• 极化表面积: 81.69 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: -0.47
• LOG S: -2.66
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6