1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(2,3-dihydro-1H-isoindol-2-yl)propan-1-one

• ChemBase编号: 850422
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CCN1Cc2c(C1)cccc2
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-27-19-8-4-7-16(11-19)20-14-25(15-21(20)23)22(26)9-10-24-12-17-5-2-3-6-18(17)13-24/h2-8,11,20-21H,9-10,12-15,23H2,1H3/t20-,21+/m1/s1
• InChIKey: GBCRVIYBRCICKB-RTWAWAEBSA-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-(2,3-dihydro-1H-isoindol-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(1,3-dihydroisoindol-2-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6947684
• LogD (pH = 7.4): -0.60013634
• Log P: 1.6279497
• 摩尔折射率: 107.0459 cm^3
• 极化性: 41.818798 Å^3
• 极化表面积: 58.8 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: 2.34
• LOG S: -3.86
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5