2-cyclobutyl-1-[(3R,4S)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 631685
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CC2CCC2)C[C@@H]([C@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N(C)C)C(=O)CC1CCC1
• InChI: InChI=1S/C19H28N2O2/c1-20(2)18-13-21(19(22)11-14-5-4-6-14)12-17(18)15-7-9-16(23-3)10-8-15/h7-10,14,17-18H,4-6,11-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: NYZJIPJPRBFPQD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-[(3R,4S)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclobutyl-1-[(3R,4S)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
• 别名: (3R*,4S*)-1-(cyclobutylacetyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6254901
• LogD (pH = 7.4): 1.1252408
• Log P: 2.252333
• 摩尔折射率: 92.3949 cm^3
• 极化性: 36.221767 Å^3
• 极化表面积: 32.78 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: 2.5
• LOG S: -3.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5