1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 551445
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: N1(C(=O)CCn2ncnc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCn1ncnc1
• InChI: InChI=1S/C17H30N6O2/c1-20-4-2-5-21(8-7-20)9-15-10-22(11-16(15)12-24)17(25)3-6-23-14-18-13-19-23/h13-16,24H,2-12H2,1H3/t15-,16-/m1/s1
• InChIKey: ODLSTOOHBJEAOF-HZPDHXFCSA-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-1,2,4-triazol-1-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-(1,2,4-triazol-1-yl)propan-1-one
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.6077456
• LogD (pH = 7.4): -4.0672183
• Log P: -1.968683
• 摩尔折射率: 109.3214 cm^3
• 极化性: 37.32506 Å^3
• 极化表面积: 77.73 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: 6
• 质子供体: 1
• Log P: -1.96
• LOG S: -1.39
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 6