N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 852528
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: n1(c(=O)cccc1C)CCC(=O)N[C@@H]1[C@H](CN(C1)CCOC)C(C)C
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)NC(=O)CCn1c(C)cccc1=O)C(C)C
• InChI: InChI=1S/C19H31N3O3/c1-14(2)16-12-21(10-11-25-4)13-17(16)20-18(23)8-9-22-15(3)6-5-7-19(22)24/h5-7,14,16-17H,8-13H2,1-4H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: DMMZYRKORWWVOG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.815375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3617916
• LogD (pH = 7.4): -0.6756681
• Log P: 0.70512235
• 摩尔折射率: 101.4592 cm^3
• 极化性: 38.422817 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.4
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 8