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

• ChemBase编号: 557617
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: N1(C(=O)CN2C(=O)CCCCC2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C16H29N3O3/c1-17(2)8-13-9-19(10-14(13)12-20)16(22)11-18-7-5-3-4-6-15(18)21/h13-14,20H,3-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: SLCGDQQMNYODRW-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.587603
• LogD (pH = 7.4): -3.1048687
• Log P: -1.2941571
• 摩尔折射率: 85.9276 cm^3
• 极化性: 33.3269 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: -0.66
• LOG S: -2.22
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5