5-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 720990
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)cn(c(=O)cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C19H29N3O3/c1-20-10-15(6-7-18(20)24)19(25)22-12-16(17(13-22)14-23)11-21-8-4-2-3-5-9-21/h6-7,10,16-17,23H,2-5,8-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: AURBHYLQXYXKNE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[(3R*,4R*)-3-(1-azepanylmethyl)-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.417325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.776032
• LogD (pH = 7.4): -2.730255
• Log P: -0.33481798
• 摩尔折射率: 99.1706 cm^3
• 极化性: 37.626698 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.75
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4