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

• ChemBase编号: 446269
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(C(=O)Cc2ccccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1ccccc1)C
• InChI: InChI=1S/C17H26N2O/c1-13(2)15-11-19(12-16(15)18(3)4)17(20)10-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: RUDIJYRFBSSWKU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-phenylethanone
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-(phenylacetyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.8046498
• LogD (pH = 7.4): 0.7555321
• Log P: 2.4291613
• 摩尔折射率: 83.1329 cm^3
• 极化性: 32.60843 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.46
• LOG S: -3.3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4