1-{4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 532271
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H31N3O2/c1-15(24)22-11-9-17(10-12-22)23-13-19(20(14-23)21(2)3)16-5-7-18(25-4)8-6-16/h5-8,17,19-20H,9-14H2,1-4H3/t19-,20+/m0/s1
• InChIKey: GZGQRYNSFWRRJO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}ethanone
• 别名: (3S*,4R*)-1-(1-acetyl-4-piperidinyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8862603
• LogD (pH = 7.4): -1.448875
• Log P: 0.8661726
• 摩尔折射率: 101.2707 cm^3
• 极化性: 39.511997 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.15
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4