N-[(3R,4S)-4-(propan-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 650278
• 分子式: C18H26F3N3O
• 平均质量: 357.4137496
• 单一同位素质量: 357.20279713
• SMILES: [C@H]1([C@H](CN(C1)CCC(F)(F)F)C(C)C)NC(=O)CCc1ccncc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCc1ccncc1)CCC(F)(F)F)C
• InChI: InChI=1S/C18H26F3N3O/c1-13(2)15-11-24(10-7-18(19,20)21)12-16(15)23-17(25)4-3-14-5-8-22-9-6-14/h5-6,8-9,13,15-16H,3-4,7,10-12H2,1-2H3,(H,23,25)/t15-,16+/m1/s1
• InChIKey: GXKFKWPGSGZGAY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-(propan-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-3-(pyridin-4-yl)propanamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(3,3,3-trifluoropropyl)-3-pyrrolidinyl]-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.159581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34804735
• LogD (pH = 7.4): 1.5584098
• Log P: 2.4277318
• 摩尔折射率: 90.5822 cm^3
• 极化性: 34.578884 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.5
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8