1-{3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 587710
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCn1c(=O)cccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C15H21N3O2/c16-13-10-18(9-12(13)11-4-5-11)15(20)6-8-17-7-2-1-3-14(17)19/h1-3,7,11-13H,4-6,8-10,16H2/t12-,13+/m1/s1
• InChIKey: ZCWIQFRQIGSSIE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-{3-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-3-oxopropyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4846704
• LogD (pH = 7.4): -2.4804626
• Log P: -0.505653
• 摩尔折射率: 77.6218 cm^3
• 极化性: 29.637924 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.27
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 4