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

• ChemBase编号: 334745
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CN2c3c(CC2)cccc3)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CN1CCc2c1cccc2
• InChI: InChI=1S/C21H25N3O2/c1-26-17-7-4-6-16(11-17)18-12-24(13-19(18)22)21(25)14-23-10-9-15-5-2-3-8-20(15)23/h2-8,11,18-19H,9-10,12-14,22H2,1H3/t18-,19+/m1/s1
• InChIKey: PAYIUNSNMBGYMV-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,3-dihydroindol-1-yl)ethanone
• 别名: (3R*,4S*)-1-(2,3-dihydro-1H-indol-1-ylacetyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 18.55701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0498232
• LogD (pH = 7.4): 0.28585333
• Log P: 1.8462453
• 摩尔折射率: 102.9874 cm^3
• 极化性: 39.511436 Å^3
• 极化表面积: 58.8 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.73
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4