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

• ChemBase编号: 623232
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C(OC)(C)C)C1)C(C)C)Cc1cnccc1
• Canonical SMILES: COC(C(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cccnc1)(C)C
• InChI: InChI=1S/C18H29N3O2/c1-13(2)15-11-21(10-14-7-6-8-19-9-14)12-16(15)20-17(22)18(3,4)23-5/h6-9,13,15-16H,10-12H2,1-5H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: SMGWCVISCTVEMO-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.023375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8161206
• LogD (pH = 7.4): 0.95362836
• Log P: 1.7053547
• 摩尔折射率: 91.6306 cm^3
• 极化性: 36.06357 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.14
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6