1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chloro-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 582938
• 分子式: C18H29ClN4O2
• 平均质量: 368.90146
• 单一同位素质量: 368.19790387
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C18H29ClN4O2/c19-17-9-20-23(13-17)8-5-18(25)22-11-15(16(12-22)14-24)10-21-6-3-1-2-4-7-21/h9,13,15-16,24H,1-8,10-12,14H2/t15-,16-/m1/s1
• InChIKey: SVQFJCUUDNVZBI-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7273357
• LogD (pH = 7.4): -1.6570522
• Log P: 0.70973676
• 摩尔折射率: 110.7796 cm^3
• 极化性: 38.584652 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.36
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6