N-[(3S,4R)-1-[1-(2,3-dimethylphenyl)piperidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 477991
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C22H35N3O/c1-15(2)20-13-25(14-21(20)23-18(5)26)19-9-11-24(12-10-19)22-8-6-7-16(3)17(22)4/h6-8,15,19-21H,9-14H2,1-5H3,(H,23,26)/t20-,21+/m0/s1
• InChIKey: WNNOJDIXTFUCGY-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[1-(2,3-dimethylphenyl)piperidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[1-(2,3-dimethylphenyl)piperidin-4-yl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[1-(2,3-dimethylphenyl)-4-piperidinyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.918078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11272621
• LogD (pH = 7.4): 1.1016371
• Log P: 3.3159146
• 摩尔折射率: 109.5463 cm^3
• 极化性: 42.07066 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.78
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4