4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 579164
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2cc(OC)ccc2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H21N3O3/c1-27-14-6-4-5-13(9-14)18-11-24(12-19(18)22)21(26)17-10-23-20(25)16-8-3-2-7-15(16)17/h2-10,18-19H,11-12,22H2,1H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: DVSVWNFDRDHWQC-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.58344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8335376
• LogD (pH = 7.4): -0.49755865
• Log P: 1.0624008
• 摩尔折射率: 102.5416 cm^3
• 极化性: 39.262276 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.85
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 3