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

• ChemBase编号: 486923
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H36N4O2/c1-16-20(17(2)23(3)22-16)8-9-21(27)25-13-18(19(14-25)15-26)12-24-10-6-4-5-7-11-24/h18-19,26H,4-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: AMAKAOKGFGLISK-RTBURBONSA-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-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-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): -2.6356337
• LogD (pH = 7.4): -1.5628761
• Log P: 0.8039445
• 摩尔折射率: 120.8406 cm^3
• 极化性: 41.941555 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: 1.6
• LOG S: -3.31
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6