N-{4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutyl}acetamide

• ChemBase编号: 502335
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H29N3O2/c1-14-7-9-16(10-8-14)17-12-22(13-18(17)21(3)4)19(24)6-5-11-20-15(2)23/h7-10,17-18H,5-6,11-13H2,1-4H3,(H,20,23)/t17-,18+/m0/s1
• InChIKey: JGCKRLBNPSMFAO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutyl}acetamide
• IUPAC传统名: N-{4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutyl}acetamide
• 别名: N-{4-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutyl}acetamide

理论计算性质

JChem

• 摩尔折射率: 96.6555 cm^3
• 极化性: 37.403713 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.000763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.979466
• LogD (pH = 7.4): -0.23619466
• Log P: 0.9308498

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.33