1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 821275
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCc1ncccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1ccccn1
• InChI: InChI=1S/C21H27N3O/c1-16-7-9-17(10-8-16)19-14-24(15-20(19)23(2)3)21(25)12-11-18-6-4-5-13-22-18/h4-10,13,19-20H,11-12,14-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: WKSRLXCTHQEKFM-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(2-pyridinyl)propanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5108639
• LogD (pH = 7.4): 1.2779515
• Log P: 2.4456112
• 摩尔折射率: 101.1398 cm^3
• 极化性: 39.385338 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.34
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5