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

• ChemBase编号: 565467
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)C(=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H30N2O2/c1-14(2)17-12-21(13-18(17)20(3)4)19(22)10-9-15-7-6-8-16(11-15)23-5/h6-8,11,14,17-18H,9-10,12-13H2,1-5H3/t17-,18+/m0/s1
• InChIKey: NPFLKBRBPXELBJ-ZWKOTPCHSA-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]-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• 别名: (3S*,4R*)-4-isopropyl-1-[3-(3-methoxyphenyl)propanoyl]-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.517756
• LogD (pH = 7.4): 1.0424219
• Log P: 2.7160587
• 摩尔折射率: 94.1971 cm^3
• 极化性: 36.954853 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6