1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 533098
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C1CC1)C(=O)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C20H30N2O2/c1-21(2)19-14-22(13-18(19)16-9-10-16)20(23)6-4-5-15-7-11-17(24-3)12-8-15/h7-8,11-12,16,18-19H,4-6,9-10,13-14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: RFWRHULNBWUFAH-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[4-(4-methoxyphenyl)butanoyl]-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): -0.5365297
• LogD (pH = 7.4): 1.0240687
• Log P: 2.6969016
• 摩尔折射率: 96.9959 cm^3
• 极化性: 38.066135 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7