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

• ChemBase编号: 317691
• 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)c1cc(OC)ccc1)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N(C)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H31N3O2/c1-15(24)22-10-8-17(9-11-22)23-13-19(20(14-23)21(2)3)16-6-5-7-18(12-16)25-4/h5-7,12,17,19-20H,8-11,13-14H2,1-4H3/t19-,20+/m1/s1
• InChIKey: GFDVWHHJXBHLSZ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4S)-3-(dimethylamino)-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3R,4S)-3-(dimethylamino)-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl}ethanone
• 别名: (3R*,4S*)-1-(1-acetyl-4-piperidinyl)-4-(3-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): -2.8206363
• LogD (pH = 7.4): -1.3053203
• Log P: 0.8661726
• 摩尔折射率: 101.2707 cm^3
• 极化性: 39.512604 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