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

• ChemBase编号: 422294
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CCc1ccncc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H23N3O2/c1-24-16-4-2-3-15(11-16)17-12-22(13-18(17)20)19(23)6-5-14-7-9-21-10-8-14/h2-4,7-11,17-18H,5-6,12-13,20H2,1H3/t17-,18+/m1/s1
• InChIKey: CHIMQKBYFZBDNE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-(3-pyridin-4-ylpropanoyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9276667
• LogD (pH = 7.4): -0.47718242
• Log P: 1.0849742
• 摩尔折射率: 92.9163 cm^3
• 极化性: 36.435368 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.46
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5