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

• ChemBase编号: 780381
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)CCc1ncccc1)CCC)C(OC)(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C(OC)(C)C)CCc1ccccn1
• InChI: InChI=1S/C19H31N3O2/c1-5-8-15-13-22(12-10-16-9-6-7-11-20-16)14-17(15)21-18(23)19(2,3)24-4/h6-7,9,11,15,17H,5,8,10,12-14H2,1-4H3,(H,21,23)/t15-,17-/m0/s1
• InChIKey: MTXXQLAMKSMJRK-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-methyl-N-[(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]propanamide
• IUPAC传统名: 2-methoxy-2-methyl-N-[(3R,4S)-4-propyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl]propanamide
• 别名: 2-methoxy-2-methyl-N-{(3R*,4S*)-4-propyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.131316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58832717
• LogD (pH = 7.4): 1.1853241
• Log P: 2.1813889
• 摩尔折射率: 95.8602 cm^3
• 极化性: 37.832096 Å^3
• 极化表面积: 54.46 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: 1.71
• LOG S: -1.79
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8