1-{2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 649549
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(=O)CN2C(=O)CCC2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C18H31N3O3/c22-14-16-12-21(18(24)13-20-9-5-6-17(20)23)11-15(16)10-19-7-3-1-2-4-8-19/h15-16,22H,1-14H2/t15-,16-/m1/s1
• InChIKey: DTYQCNMXIATDLE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[(3R*,4R*)-3-(1-azepanylmethyl)-4-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.417302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3254175
• LogD (pH = 7.4): -3.2551482
• Log P: -0.8883597
• 摩尔折射率: 93.4686 cm^3
• 极化性: 36.27835 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.0
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5