1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 850559
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)CCn2c(=O)cccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C18H27N3O4/c22-14-16-13-21(12-15(16)11-19-7-9-25-10-8-19)18(24)4-6-20-5-2-1-3-17(20)23/h1-3,5,15-16,22H,4,6-14H2/t15-,16-/m1/s1
• InChIKey: DBISMMOWFBVYJP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-{3-[(3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinyl]-3-oxopropyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2214873
• LogD (pH = 7.4): -1.761873
• Log P: -1.5683111
• 摩尔折射率: 96.2869 cm^3
• 极化性: 36.50424 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: -1.81
• LOG S: -1.51
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 6